5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid

C32H31FN2O4 — CID 57411037

IUPAC5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
SMILESCC1(C)CC(NC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)c2ccccc2O1
InChIInChI=1S/C32H31FN2O4/c1-32(2)19-27(25-8-4-5-9-28(25)39-32)35-31(38)22-13-16-26-23(18-22)17-21(7-3-6-10-29(36)37)30(34-26)20-11-14-24(33)15-12-20/h4-5,8-9,11-18,27H,3,6-7,10,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyHOONEYVJPDGKTB-UHFFFAOYSA-N
MW526.61 g/mol
LogP6.87
Rot. Bonds8

About 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid

5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (PubChem CID 57411037) has the molecular formula C32H31FN2O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
PubChem CID57411037
Molecular FormulaC32H31FN2O4
Molecular Weight526.61 g/mol
Exact Mass526.23
IUPAC Name5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
SMILESCC1(C)CC(NC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)c2ccccc2O1
InChIInChI=1S/C32H31FN2O4/c1-32(2)19-27(25-8-4-5-9-28(25)39-32)35-31(38)22-13-16-26-23(18-22)17-21(7-3-6-10-29(36)37)30(34-26)20-11-14-24(33)15-12-20/h4-5,8-9,11-18,27H,3,6-7,10,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyHOONEYVJPDGKTB-UHFFFAOYSA-N
XLogP6.87
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (CID 57411037) is 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is CC1(C)CC(NC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)c2ccccc2O1.
What is the InChIKey of 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The InChIKey is HOONEYVJPDGKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O4/c1-32(2)19-27(25-8-4-5-9-28(25)39-32)35-31(38)22-13-16-26-23(18-22)17-21(7-3-6-10-29(36)37)30(34-26)20-11-14-24(33)15-12-20/h4-5,8-9,11-18,27H,3,6-7,10,19H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid has a molecular weight of 526.61 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 57411037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).