2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid

C31H29NO3 — CID 58064430

IUPAC2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)cc2)CC1
InChIInChI=1S/C31H29NO3/c33-30(34)19-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-18-28-26(20-25)5-4-8-29(28)31(35)32-27-6-2-1-3-7-27/h1-8,13-18,20-22H,9-12,19H2,(H,32,35)(H,33,34)
InChIKeyXVUFVZWOVPVTGF-UHFFFAOYSA-N
MW463.58 g/mol
LogP7.51
Rot. Bonds6

About 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064430) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064430
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)cc2)CC1
InChIInChI=1S/C31H29NO3/c33-30(34)19-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-18-28-26(20-25)5-4-8-29(28)31(35)32-27-6-2-1-3-7-27/h1-8,13-18,20-22H,9-12,19H2,(H,32,35)(H,33,34)
InChIKeyXVUFVZWOVPVTGF-UHFFFAOYSA-N
XLogP7.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid (CID 58064430) is 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is XVUFVZWOVPVTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c33-30(34)19-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-18-28-26(20-25)5-4-8-29(28)31(35)32-27-6-2-1-3-7-27/h1-8,13-18,20-22H,9-12,19H2,(H,32,35)(H,33,34).
What are the key properties of 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 463.58 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).