(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate

C29H38N2O4 — CID 68610515

IUPAC(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1
InChIInChI=1S/C29H38N2O4/c1-2-3-4-5-6-21-9-15-26(16-10-21)35-29(33)23-12-7-22(8-13-23)11-18-28(32)34-20-24-19-25(30)14-17-27(24)31/h7-8,11-14,17-19,21,26H,2-6,9-10,15-16,20,30-31H2,1H3/b18-11+
InChIKeyPLDYUTYHWSSDSM-WOJGMQOQSA-N
MW478.63 g/mol
LogP6.29
Rot. Bonds11

About (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate

(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 68610515) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID68610515
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1
InChIInChI=1S/C29H38N2O4/c1-2-3-4-5-6-21-9-15-26(16-10-21)35-29(33)23-12-7-22(8-13-23)11-18-28(32)34-20-24-19-25(30)14-17-27(24)31/h7-8,11-14,17-19,21,26H,2-6,9-10,15-16,20,30-31H2,1H3/b18-11+
InChIKeyPLDYUTYHWSSDSM-WOJGMQOQSA-N
XLogP6.29
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-butylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate;(4-propylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 158274137
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91347385
(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 68610746
(4-octylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-9-[4-(4-octylcyclohexyl)oxycarbonylphenyl]-3,7-dioxonona-1,8-dienyl]benzoate
CID 87514984
(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611043
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91095480
(4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate
CID 87515260
(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610661
(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 91118983
(4-but-3-enoxycyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate;(4-pent-4-enoxycyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 161387711
[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202604

Frequently Asked Questions

What is the IUPAC name of (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate (CID 68610515) is (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate is CCCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1.
What is the InChIKey of (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is PLDYUTYHWSSDSM-WOJGMQOQSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-2-3-4-5-6-21-9-15-26(16-10-21)35-29(33)23-12-7-22(8-13-23)11-18-28(32)34-20-24-19-25(30)14-17-27(24)31/h7-8,11-14,17-19,21,26H,2-6,9-10,15-16,20,30-31H2,1H3/b18-11+.
What are the key properties of (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?
(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 478.63 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 68610515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).