2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid

C30H32N2O3 — CID 58064608

IUPAC2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C30H32N2O3/c33-29(34)19-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-28-26(20-25)5-4-18-32(28)30(35)31-27-6-2-1-3-7-27/h1-3,6-7,12-17,20-22H,4-5,8-11,18-19H2,(H,31,35)(H,33,34)
InChIKeyUNSWBWFVCKJHJO-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.09
Rot. Bonds5

About 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064608) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064608
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C30H32N2O3/c33-29(34)19-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-28-26(20-25)5-4-18-32(28)30(35)31-27-6-2-1-3-7-27/h1-3,6-7,12-17,20-22H,4-5,8-11,18-19H2,(H,31,35)(H,33,34)
InChIKeyUNSWBWFVCKJHJO-UHFFFAOYSA-N
XLogP7.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid (CID 58064608) is 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCCN4C(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is UNSWBWFVCKJHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c33-29(34)19-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-28-26(20-25)5-4-18-32(28)30(35)31-27-6-2-1-3-7-27/h1-3,6-7,12-17,20-22H,4-5,8-11,18-19H2,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 468.60 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).