5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid

C30H23ClF3N3O4 — CID 162566772

IUPAC5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)/N=C3\CCOc4cc(C(F)(F)F)ccc43)ccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H23ClF3N3O4/c31-20-9-5-17(6-10-20)28-24(3-1-2-4-27(38)39)35-25-15-18(7-12-23(25)36-28)29(40)37-22-13-14-41-26-16-19(30(32,33)34)8-11-21(22)26/h5-12,15-16H,1-4,13-14H2,(H,38,39)/b37-22+
InChIKeyMIPAUUXXOZZGAY-SEBMTOOBSA-N
MW581.98 g/mol
LogP7.18
Rot. Bonds7

About 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid

5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid (PubChem CID 162566772) has the molecular formula C30H23ClF3N3O4 and a molecular weight of 581.98 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid
PubChem CID162566772
Molecular FormulaC30H23ClF3N3O4
Molecular Weight581.98 g/mol
Exact Mass581.13
IUPAC Name5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)/N=C3\CCOc4cc(C(F)(F)F)ccc43)ccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H23ClF3N3O4/c31-20-9-5-17(6-10-20)28-24(3-1-2-4-27(38)39)35-25-15-18(7-12-23(25)36-28)29(40)37-22-13-14-41-26-16-19(30(32,33)34)8-11-21(22)26/h5-12,15-16H,1-4,13-14H2,(H,38,39)/b37-22+
InChIKeyMIPAUUXXOZZGAY-SEBMTOOBSA-N
XLogP7.18
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.98
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid
CID 129209899
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365
5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
CID 123222304
5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 77452115
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide
CID 129209881
5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 67982004
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129210465
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid (CID 162566772) is 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(C(=O)/N=C3\CCOc4cc(C(F)(F)F)ccc43)ccc2nc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid?
The InChIKey is MIPAUUXXOZZGAY-SEBMTOOBSA-N. The full InChI is InChI=1S/C30H23ClF3N3O4/c31-20-9-5-17(6-10-20)28-24(3-1-2-4-27(38)39)35-25-15-18(7-12-23(25)36-28)29(40)37-22-13-14-41-26-16-19(30(32,33)34)8-11-21(22)26/h5-12,15-16H,1-4,13-14H2,(H,38,39)/b37-22+.
What are the key properties of 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid?
5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid has a molecular weight of 581.98 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 162566772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).