2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid

C32H30FN3O5 — CID 126499244

IUPAC2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCCN2CC1=C(F)C=CC(c2ccccc2C(=O)O)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H30FN3O5/c1-20(21-8-12-26(13-9-21)36(40)41)34-31(37)24-11-15-30-23(18-24)5-4-16-35(30)19-25-17-22(10-14-29(25)33)27-6-2-3-7-28(27)32(38)39/h2-3,6-15,18,20,22H,4-5,16-17,19H2,1H3,(H,34,37)(H,38,39)/t20-,22?/m0/s1
InChIKeyPHLIRTHCAWTWRP-AIBWNMTMSA-N
MW555.61 g/mol
LogP6.50
Rot. Bonds8

About 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid

2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid (PubChem CID 126499244) has the molecular formula C32H30FN3O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
PubChem CID126499244
Molecular FormulaC32H30FN3O5
Molecular Weight555.61 g/mol
Exact Mass555.22
IUPAC Name2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCCN2CC1=C(F)C=CC(c2ccccc2C(=O)O)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H30FN3O5/c1-20(21-8-12-26(13-9-21)36(40)41)34-31(37)24-11-15-30-23(18-24)5-4-16-35(30)19-25-17-22(10-14-29(25)33)27-6-2-3-7-28(27)32(38)39/h2-3,6-15,18,20,22H,4-5,16-17,19H2,1H3,(H,34,37)(H,38,39)/t20-,22?/m0/s1
InChIKeyPHLIRTHCAWTWRP-AIBWNMTMSA-N
XLogP6.50
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084
2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123899971
tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine
CID 157383212
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123920403
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 43916498
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 60513340
2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52921708
N-[1-(4-fluorophenyl)ethyl]-1-(3-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 132664986
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide
CID 99994784
N-[1-(4-tert-butylphenyl)ethyl]-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 43886668
4-amino-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 55251408

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid?
The IUPAC name of 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid (CID 126499244) is 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid?
The canonical SMILES for 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid is C[C@H](NC(=O)c1ccc2c(c1)CCCN2CC1=C(F)C=CC(c2ccccc2C(=O)O)C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid?
The InChIKey is PHLIRTHCAWTWRP-AIBWNMTMSA-N. The full InChI is InChI=1S/C32H30FN3O5/c1-20(21-8-12-26(13-9-21)36(40)41)34-31(37)24-11-15-30-23(18-24)5-4-16-35(30)19-25-17-22(10-14-29(25)33)27-6-2-3-7-28(27)32(38)39/h2-3,6-15,18,20,22H,4-5,16-17,19H2,1H3,(H,34,37)(H,38,39)/t20-,22?/m0/s1.
What are the key properties of 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid?
2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid has a molecular weight of 555.61 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid is sourced from PubChem (CID 126499244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).