5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid

C30H27ClN2O4 — CID 67982004

IUPAC5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NC3CCOc4ccccc43)ccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H27ClN2O4/c31-23-12-9-19(10-13-23)29-20(5-1-4-8-28(34)35)17-22-18-21(11-14-25(22)32-29)30(36)33-26-15-16-37-27-7-3-2-6-24(26)27/h2-3,6-7,9-14,17-18,26H,1,4-5,8,15-16H2,(H,33,36)(H,34,35)
InChIKeyWPUVXDQAIRRLBX-UHFFFAOYSA-N
MW515.01 g/mol
LogP6.61
Rot. Bonds8

About 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid

5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid (PubChem CID 67982004) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid
PubChem CID67982004
Molecular FormulaC30H27ClN2O4
Molecular Weight515.01 g/mol
Exact Mass514.17
IUPAC Name5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NC3CCOc4ccccc43)ccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H27ClN2O4/c31-23-12-9-19(10-13-23)29-20(5-1-4-8-28(34)35)17-22-18-21(11-14-25(22)32-29)30(36)33-26-15-16-37-27-7-3-2-6-24(26)27/h2-3,6-7,9-14,17-18,26H,1,4-5,8,15-16H2,(H,33,36)(H,34,35)
InChIKeyWPUVXDQAIRRLBX-UHFFFAOYSA-N
XLogP6.61
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410300
5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 76526732
5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411037
5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid
CID 57411270
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
3,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46813722
5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 77452115
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164875010
5-(3,4-dihydro-2H-chromen-4-ylamino)-5-oxopentanoic acid
CID 43580055
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686
5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67985071

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid (CID 67982004) is 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)NC3CCOc4ccccc43)ccc2nc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid?
The InChIKey is WPUVXDQAIRRLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O4/c31-23-12-9-19(10-13-23)29-20(5-1-4-8-28(34)35)17-22-18-21(11-14-25(22)32-29)30(36)33-26-15-16-37-27-7-3-2-6-24(26)27/h2-3,6-7,9-14,17-18,26H,1,4-5,8,15-16H2,(H,33,36)(H,34,35).
What are the key properties of 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid?
5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid has a molecular weight of 515.01 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 67982004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).