(2-heptylphenyl)-phenylcarbamic acid

C20H25NO2 — CID 151491394

IUPAC(2-heptylphenyl)-phenylcarbamic acid
SMILESCCCCCCCc1ccccc1N(C(=O)O)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-3-4-5-7-12-17-13-10-11-16-19(17)21(20(22)23)18-14-8-6-9-15-18/h6,8-11,13-16H,2-5,7,12H2,1H3,(H,22,23)
InChIKeyPONPPYRAIFISEM-UHFFFAOYSA-N
MW311.43 g/mol
LogP6.02
Rot. Bonds8

About (2-heptylphenyl)-phenylcarbamic acid

(2-heptylphenyl)-phenylcarbamic acid (PubChem CID 151491394) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2-heptylphenyl)-phenylcarbamic acid.

Molecular Properties

Compound Name(2-heptylphenyl)-phenylcarbamic acid
PubChem CID151491394
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(2-heptylphenyl)-phenylcarbamic acid
SMILESCCCCCCCc1ccccc1N(C(=O)O)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-3-4-5-7-12-17-13-10-11-16-19(17)21(20(22)23)18-14-8-6-9-15-18/h6,8-11,13-16H,2-5,7,12H2,1H3,(H,22,23)
InChIKeyPONPPYRAIFISEM-UHFFFAOYSA-N
XLogP6.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-heptyl-N,N-dimethylaniline
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Frequently Asked Questions

What is the IUPAC name of (2-heptylphenyl)-phenylcarbamic acid?
The IUPAC name of (2-heptylphenyl)-phenylcarbamic acid (CID 151491394) is (2-heptylphenyl)-phenylcarbamic acid.
What is the SMILES notation for (2-heptylphenyl)-phenylcarbamic acid?
The canonical SMILES for (2-heptylphenyl)-phenylcarbamic acid is CCCCCCCc1ccccc1N(C(=O)O)c1ccccc1.
What is the InChIKey of (2-heptylphenyl)-phenylcarbamic acid?
The InChIKey is PONPPYRAIFISEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-3-4-5-7-12-17-13-10-11-16-19(17)21(20(22)23)18-14-8-6-9-15-18/h6,8-11,13-16H,2-5,7,12H2,1H3,(H,22,23).
What are the key properties of (2-heptylphenyl)-phenylcarbamic acid?
(2-heptylphenyl)-phenylcarbamic acid has a molecular weight of 311.43 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptylphenyl)-phenylcarbamic acid is sourced from PubChem (CID 151491394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).