(4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate

C28H29NO5 — CID 87731590

IUPAC(4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(OC(=O)C2(c3ccc(C(=O)NOCc4ccccc4)cc3)CCCCC2)cc1
InChIInChI=1S/C28H29NO5/c1-32-24-14-16-25(17-15-24)34-27(31)28(18-6-3-7-19-28)23-12-10-22(11-13-23)26(30)29-33-20-21-8-4-2-5-9-21/h2,4-5,8-17H,3,6-7,18-20H2,1H3,(H,29,30)
InChIKeyFAKDPXAJJLEYQV-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.36
Rot. Bonds8

About (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate

(4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 87731590) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate
PubChem CID87731590
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name(4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(OC(=O)C2(c3ccc(C(=O)NOCc4ccccc4)cc3)CCCCC2)cc1
InChIInChI=1S/C28H29NO5/c1-32-24-14-16-25(17-15-24)34-27(31)28(18-6-3-7-19-28)23-12-10-22(11-13-23)26(30)29-33-20-21-8-4-2-5-9-21/h2,4-5,8-17H,3,6-7,18-20H2,1H3,(H,29,30)
InChIKeyFAKDPXAJJLEYQV-UHFFFAOYSA-N
XLogP5.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid
CID 87738212
[4-[(E)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl] 1-(4-hydroxyphenyl)cyclohexane-1-carboxylate
CID 58611854
methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate
CID 10046348
methyl 4-(1-phenylcyclobutanecarbonyl)oxybenzoate
CID 9244181
phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate
CID 90708374
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100678872
4-phenyl-N-phenylmethoxybenzamide
CID 9227272
benzyl 1-[4-(fluoromethoxy)phenyl]cyclopentane-1-carboxylate
CID 142504088
N-[dideuterio-(4-methoxyphenyl)methoxy]benzamide
CID 10038175
4-(phenoxymethyl)-N-phenylmethoxybenzamide
CID 41450965
4-bromo-N-phenylmethoxybenzamide
CID 41450559
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate (CID 87731590) is (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate is COc1ccc(OC(=O)C2(c3ccc(C(=O)NOCc4ccccc4)cc3)CCCCC2)cc1.
What is the InChIKey of (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is FAKDPXAJJLEYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-32-24-14-16-25(17-15-24)34-27(31)28(18-6-3-7-19-28)23-12-10-22(11-13-23)26(30)29-33-20-21-8-4-2-5-9-21/h2,4-5,8-17H,3,6-7,18-20H2,1H3,(H,29,30).
What are the key properties of (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate?
(4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 87731590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).