hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate

C130H151N7O18 — CID 135158065

IUPAChexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate
SMILES[H]/N=C1/C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C(N)C(NCC(COc2ccc(C(=O)OCCCCCC)cc2)(COc2ccc(C(=O)OCCCCCC)cc2)COc2ccc(C(=O)OCCCCCC)cc2)=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)/C1=N/NCC(COc1ccc(C(=O)OCCCCCC)cc1)(COc1ccc(C(=O)OCCCCCC)cc1)COc1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C130H151N7O18/c1-7-13-19-37-83-144-123(138)99-55-71-111(72-56-99)150-91-129(92-151-112-73-57-100(58-74-112)124(139)145-84-38-20-14-8-2,93-152-113-75-59-101(60-76-113)125(140)146-85-39-21-15-9-3)89-133-121-118(98-53-69-110(70-54-98)137(107-47-33-27-34-48-107)108-49-35-28-36-50-108)122(120(132)117(119(121)131)97-51-67-109(68-52-97)136(105-43-29-25-30-44-105)106-45-31-26-32-46-106)135-134-90-130(94-153-114-77-61-102(62-78-114)126(141)147-86-40-22-16-10-4,95-154-115-79-63-103(64-80-115)127(142)148-87-41-23-17-11-5)96-155-116-81-65-104(66-82-116)128(143)149-88-42-24-18-12-6/h25-36,43-82,132-134H,7-24,37-42,83-96,131H2,1-6H3/b132-120-,135-122-
InChIKeyFNULVADIPQODNF-AXKCYZMCSA-N
MW2099.67 g/mol
LogP29.15
Rot. Bonds68

About hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate

hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate (PubChem CID 135158065) has the molecular formula C130H151N7O18 and a molecular weight of 2099.67 g/mol. Its IUPAC name is hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate.

Molecular Properties

Compound Namehexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate
PubChem CID135158065
Molecular FormulaC130H151N7O18
Molecular Weight2099.67 g/mol
Exact Mass2098.11
IUPAC Namehexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate
SMILES[H]/N=C1/C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C(N)C(NCC(COc2ccc(C(=O)OCCCCCC)cc2)(COc2ccc(C(=O)OCCCCCC)cc2)COc2ccc(C(=O)OCCCCCC)cc2)=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)/C1=N/NCC(COc1ccc(C(=O)OCCCCCC)cc1)(COc1ccc(C(=O)OCCCCCC)cc1)COc1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C130H151N7O18/c1-7-13-19-37-83-144-123(138)99-55-71-111(72-56-99)150-91-129(92-151-112-73-57-100(58-74-112)124(139)145-84-38-20-14-8-2,93-152-113-75-59-101(60-76-113)125(140)146-85-39-21-15-9-3)89-133-121-118(98-53-69-110(70-54-98)137(107-47-33-27-34-48-107)108-49-35-28-36-50-108)122(120(132)117(119(121)131)97-51-67-109(68-52-97)136(105-43-29-25-30-44-105)106-45-31-26-32-46-106)135-134-90-130(94-153-114-77-61-102(62-78-114)126(141)147-86-40-22-16-10-4,95-154-115-79-63-103(64-80-115)127(142)148-87-41-23-17-11-5)96-155-116-81-65-104(66-82-116)128(143)149-88-42-24-18-12-6/h25-36,43-82,132-134H,7-24,37-42,83-96,131H2,1-6H3/b132-120-,135-122-
InChIKeyFNULVADIPQODNF-AXKCYZMCSA-N
XLogP29.15
TPSA305.95 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds68
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002099.67
LogP ≤ 529.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate with MolForge

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Related Compounds

1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
butyl benzoate;hexyl benzoate
CID 22163024
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
hexyl benzoate
CID 23235
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
[6-amino-2-[3-(3-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]-[[3-(4-ethoxycarbonylphenoxy)-2,2-bis[(3-ethoxycarbonylphenoxy)methyl]propyl]amino]azanide
CID 135158090
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
CID 172820816
CID 172820816
CID 162308343
CID 162308343

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate?
The IUPAC name of hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate (CID 135158065) is hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate.
What is the SMILES notation for hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate?
The canonical SMILES for hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate is [H]/N=C1/C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C(N)C(NCC(COc2ccc(C(=O)OCCCCCC)cc2)(COc2ccc(C(=O)OCCCCCC)cc2)COc2ccc(C(=O)OCCCCCC)cc2)=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)/C1=N/NCC(COc1ccc(C(=O)OCCCCCC)cc1)(COc1ccc(C(=O)OCCCCCC)cc1)COc1ccc(C(=O)OCCCCCC)cc1.
What is the InChIKey of hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate?
The InChIKey is FNULVADIPQODNF-AXKCYZMCSA-N. The full InChI is InChI=1S/C130H151N7O18/c1-7-13-19-37-83-144-123(138)99-55-71-111(72-56-99)150-91-129(92-151-112-73-57-100(58-74-112)124(139)145-84-38-20-14-8-2,93-152-113-75-59-101(60-76-113)125(140)146-85-39-21-15-9-3)89-133-121-118(98-53-69-110(70-54-98)137(107-47-33-27-34-48-107)108-49-35-28-36-50-108)122(120(132)117(119(121)131)97-51-67-109(68-52-97)136(105-43-29-25-30-44-105)106-45-31-26-32-46-106)135-134-90-130(94-153-114-77-61-102(62-78-114)126(141)147-86-40-22-16-10-4,95-154-115-79-63-103(64-80-115)127(142)148-87-41-23-17-11-5)96-155-116-81-65-104(66-82-116)128(143)149-88-42-24-18-12-6/h25-36,43-82,132-134H,7-24,37-42,83-96,131H2,1-6H3/b132-120-,135-122-.
What are the key properties of hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate?
hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate has a molecular weight of 2099.67 g/mol, XLogP of 29.15, 68 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[2-[[[(3Z)-6-amino-3-[[3-(4-hexoxycarbonylphenoxy)-2,2-bis[(4-hexoxycarbonylphenoxy)methyl]propyl]hydrazinylidene]-4-imino-2,5-bis[4-(N-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]amino]methyl]-3-(4-hexoxycarbonylphenoxy)-2-[(4-hexoxycarbonylphenoxy)methyl]propoxy]benzoate is sourced from PubChem (CID 135158065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).