3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid

C23H26O4 — CID 141008554

IUPAC3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(-c2ccccc2)c1OCC1CCCCC1
InChIInChI=1S/C23H26O4/c1-26-21-15-18(12-13-22(24)25)14-20(19-10-6-3-7-11-19)23(21)27-16-17-8-4-2-5-9-17/h3,6-7,10-15,17H,2,4-5,8-9,16H2,1H3,(H,24,25)
InChIKeyLRHRLPAKSXCPIQ-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.42
Rot. Bonds7

About 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid

3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid (PubChem CID 141008554) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid
PubChem CID141008554
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(-c2ccccc2)c1OCC1CCCCC1
InChIInChI=1S/C23H26O4/c1-26-21-15-18(12-13-22(24)25)14-20(19-10-6-3-7-11-19)23(21)27-16-17-8-4-2-5-9-17/h3,6-7,10-15,17H,2,4-5,8-9,16H2,1H3,(H,24,25)
InChIKeyLRHRLPAKSXCPIQ-UHFFFAOYSA-N
XLogP5.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclohexylmethoxy)-3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 141008558
ethyl 3-[4-(cyclohexylmethoxy)-3-phenylphenyl]prop-2-enoate
CID 142646014
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 76898220
5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
[4-(cyclohexylmethoxy)-3,5-dimethoxyphenyl]methanol
CID 15752535
methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate
CID 22616595
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propyl] benzoate
CID 127041947
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 22987086

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid (CID 141008554) is 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(-c2ccccc2)c1OCC1CCCCC1.
What is the InChIKey of 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid?
The InChIKey is LRHRLPAKSXCPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-26-21-15-18(12-13-22(24)25)14-20(19-10-6-3-7-11-19)23(21)27-16-17-8-4-2-5-9-17/h3,6-7,10-15,17H,2,4-5,8-9,16H2,1H3,(H,24,25).
What are the key properties of 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid?
3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid has a molecular weight of 366.46 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethoxy)-3-methoxy-5-phenylphenyl]prop-2-enoic acid is sourced from PubChem (CID 141008554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).