ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate

C45H46N2O4 — CID 88960758

IUPACethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate
SMILESC=C(/C=C\C(=C/C)c1ccc(N(C2=CC=CC(C(=O)OCC)C2)c2ccc(C)cc2)cc1)N(c1ccc(C)cc1)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C45H46N2O4/c1-7-35(21-20-34(6)46(39-24-16-32(4)17-25-39)42-14-10-12-37(30-42)44(48)50-8-2)36-22-28-41(29-23-36)47(40-26-18-33(5)19-27-40)43-15-11-13-38(31-43)45(49)51-9-3/h7,10-30,38H,6,8-9,31H2,1-5H3/b21-20-,35-7+
InChIKeySXXIKLVATLBFPR-LTTXJKEDSA-N
MW678.87 g/mol
LogP10.95
Rot. Bonds13

About ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate

ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate (PubChem CID 88960758) has the molecular formula C45H46N2O4 and a molecular weight of 678.87 g/mol. Its IUPAC name is ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate
PubChem CID88960758
Molecular FormulaC45H46N2O4
Molecular Weight678.87 g/mol
Exact Mass678.35
IUPAC Nameethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate
SMILESC=C(/C=C\C(=C/C)c1ccc(N(C2=CC=CC(C(=O)OCC)C2)c2ccc(C)cc2)cc1)N(c1ccc(C)cc1)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C45H46N2O4/c1-7-35(21-20-34(6)46(39-24-16-32(4)17-25-39)42-14-10-12-37(30-42)44(48)50-8-2)36-22-28-41(29-23-36)47(40-26-18-33(5)19-27-40)43-15-11-13-38(31-43)45(49)51-9-3/h7,10-30,38H,6,8-9,31H2,1-5H3/b21-20-,35-7+
InChIKeySXXIKLVATLBFPR-LTTXJKEDSA-N
XLogP10.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate with MolForge

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Related Compounds

ethyl 3-[[4-[4-(N-(3-ethoxycarbonylphenyl)-4-methylanilino)phenyl]phenyl]-(4-methylphenyl)methyl]benzoate
CID 59273706
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[amino(decoxy)amino]benzoate
CID 57312036
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
CID 4598629
ethyl 3-acetylbenzoate
CID 11298463
ethyl benzoate;toluene
CID 23150750
3-(N,4-dimethylanilino)benzoic acid
CID 102822798
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate?
The IUPAC name of ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate (CID 88960758) is ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate.
What is the SMILES notation for ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate?
The canonical SMILES for ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate is C=C(/C=C\C(=C/C)c1ccc(N(C2=CC=CC(C(=O)OCC)C2)c2ccc(C)cc2)cc1)N(c1ccc(C)cc1)c1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate?
The InChIKey is SXXIKLVATLBFPR-LTTXJKEDSA-N. The full InChI is InChI=1S/C45H46N2O4/c1-7-35(21-20-34(6)46(39-24-16-32(4)17-25-39)42-14-10-12-37(30-42)44(48)50-8-2)36-22-28-41(29-23-36)47(40-26-18-33(5)19-27-40)43-15-11-13-38(31-43)45(49)51-9-3/h7,10-30,38H,6,8-9,31H2,1-5H3/b21-20-,35-7+.
What are the key properties of ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate?
ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate has a molecular weight of 678.87 g/mol, XLogP of 10.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[(3Z,5E)-5-[4-(N-(5-ethoxycarbonylcyclohexa-1,3-dien-1-yl)-4-methylanilino)phenyl]hepta-1,3,5-trien-2-yl]-4-methylanilino)benzoate is sourced from PubChem (CID 88960758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).