1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid

C28H29NO5 — CID 87738212

IUPAC1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCCCC2c2ccc(C(=O)NOCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-33-24-16-14-23(15-17-24)28(27(31)32)18-6-5-9-25(28)21-10-12-22(13-11-21)26(30)29-34-19-20-7-3-2-4-8-20/h2-4,7-8,10-17,25H,5-6,9,18-19H2,1H3,(H,29,30)(H,31,32)
InChIKeyZREYTHIMPXPSNH-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.24
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid

1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 87738212) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID87738212
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCCCC2c2ccc(C(=O)NOCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-33-24-16-14-23(15-17-24)28(27(31)32)18-6-5-9-25(28)21-10-12-22(13-11-21)26(30)29-34-19-20-7-3-2-4-8-20/h2-4,7-8,10-17,25H,5-6,9,18-19H2,1H3,(H,29,30)(H,31,32)
InChIKeyZREYTHIMPXPSNH-UHFFFAOYSA-N
XLogP5.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid (CID 87738212) is 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid is COc1ccc(C2(C(=O)O)CCCCC2c2ccc(C(=O)NOCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZREYTHIMPXPSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-33-24-16-14-23(15-17-24)28(27(31)32)18-6-5-9-25(28)21-10-12-22(13-11-21)26(30)29-34-19-20-7-3-2-4-8-20/h2-4,7-8,10-17,25H,5-6,9,18-19H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid?
1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[4-(phenylmethoxycarbamoyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87738212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).