[4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate

C41H51NO7 — CID 121446179

IUPAC[4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C4C=CC(OC)=CC4)cc3)cc2)c(OCCCCCCN)c1
InChIInChI=1S/C41H51NO7/c1-3-4-5-6-8-11-28-46-37-25-26-38(39(30-37)47-29-12-9-7-10-27-42)41(44)49-36-23-15-32(16-24-36)31-13-21-35(22-14-31)48-40(43)33-17-19-34(45-2)20-18-33/h13-17,19-26,30,33H,3-12,18,27-29,42H2,1-2H3
InChIKeyKDGKCCIBBUDVCN-UHFFFAOYSA-N
MW669.86 g/mol
LogP9.22
Rot. Bonds21

About [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate

[4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate (PubChem CID 121446179) has the molecular formula C41H51NO7 and a molecular weight of 669.86 g/mol. Its IUPAC name is [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate
PubChem CID121446179
Molecular FormulaC41H51NO7
Molecular Weight669.86 g/mol
Exact Mass669.37
IUPAC Name[4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C4C=CC(OC)=CC4)cc3)cc2)c(OCCCCCCN)c1
InChIInChI=1S/C41H51NO7/c1-3-4-5-6-8-11-28-46-37-25-26-38(39(30-37)47-29-12-9-7-10-27-42)41(44)49-36-23-15-32(16-24-36)31-13-21-35(22-14-31)48-40(43)33-17-19-34(45-2)20-18-33/h13-17,19-26,30,33H,3-12,18,27-29,42H2,1-2H3
InChIKeyKDGKCCIBBUDVCN-UHFFFAOYSA-N
XLogP9.22
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate with MolForge

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Related Compounds

[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
CID 121446174
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
[4-(4-pentylcyclohexyl)phenyl] 2-hex-5-enoxy-4-octoxybenzoate
CID 177459709
4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine
CID 138570577
[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122365441
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-decoxy-2-hexoxybenzoic acid
CID 141156533
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate?
The IUPAC name of [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate (CID 121446179) is [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate.
What is the SMILES notation for [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate?
The canonical SMILES for [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C4C=CC(OC)=CC4)cc3)cc2)c(OCCCCCCN)c1.
What is the InChIKey of [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate?
The InChIKey is KDGKCCIBBUDVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51NO7/c1-3-4-5-6-8-11-28-46-37-25-26-38(39(30-37)47-29-12-9-7-10-27-42)41(44)49-36-23-15-32(16-24-36)31-13-21-35(22-14-31)48-40(43)33-17-19-34(45-2)20-18-33/h13-17,19-26,30,33H,3-12,18,27-29,42H2,1-2H3.
What are the key properties of [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate?
[4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate has a molecular weight of 669.86 g/mol, XLogP of 9.22, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxycyclohexa-2,4-diene-1-carbonyl)oxyphenyl]phenyl] 2-(6-aminohexoxy)-4-octoxybenzoate is sourced from PubChem (CID 121446179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).