2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid

C30H28N2O3 — CID 58064459

IUPAC2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)ccnc4c3)cc2)CC1
InChIInChI=1S/C30H28N2O3/c33-29(34)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(16-17-31-28(26)19-24)30(35)32-25-4-2-1-3-5-25/h1-5,10-17,19-21H,6-9,18H2,(H,32,35)(H,33,34)
InChIKeyRDDGLYXQKYYPAJ-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.90
Rot. Bonds6

About 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064459) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064459
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)ccnc4c3)cc2)CC1
InChIInChI=1S/C30H28N2O3/c33-29(34)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(16-17-31-28(26)19-24)30(35)32-25-4-2-1-3-5-25/h1-5,10-17,19-21H,6-9,18H2,(H,32,35)(H,33,34)
InChIKeyRDDGLYXQKYYPAJ-UHFFFAOYSA-N
XLogP6.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064459) is 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)ccnc4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is RDDGLYXQKYYPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c33-29(34)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(16-17-31-28(26)19-24)30(35)32-25-4-2-1-3-5-25/h1-5,10-17,19-21H,6-9,18H2,(H,32,35)(H,33,34).
What are the key properties of 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 464.57 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).