2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid

C28H29FN2O4 — CID 86764315

IUPAC2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
SMILESC/C=C/Cc1cc(-c2cc(F)ccc2C(=O)O)cc(NC(=O)Nc2ccc(C)cc2)c1OCCC
InChIInChI=1S/C28H29FN2O4/c1-4-6-7-19-15-20(24-17-21(29)10-13-23(24)27(32)33)16-25(26(19)35-14-5-2)31-28(34)30-22-11-8-18(3)9-12-22/h4,6,8-13,15-17H,5,7,14H2,1-3H3,(H,32,33)(H2,30,31,34)/b6-4+
InChIKeyJLJMMJFUJFHNMA-GQCTYLIASA-N
MW476.55 g/mol
LogP7.05
Rot. Bonds9

About 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid

2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid (PubChem CID 86764315) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
PubChem CID86764315
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
SMILESC/C=C/Cc1cc(-c2cc(F)ccc2C(=O)O)cc(NC(=O)Nc2ccc(C)cc2)c1OCCC
InChIInChI=1S/C28H29FN2O4/c1-4-6-7-19-15-20(24-17-21(29)10-13-23(24)27(32)33)16-25(26(19)35-14-5-2)31-28(34)30-22-11-8-18(3)9-12-22/h4,6,8-13,15-17H,5,7,14H2,1-3H3,(H,32,33)(H2,30,31,34)/b6-4+
InChIKeyJLJMMJFUJFHNMA-GQCTYLIASA-N
XLogP7.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121339558
1-(2,4-difluorophenyl)-3-(3,4-dipropoxyphenyl)urea
CID 2554098
2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid
CID 146310695
2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469025
2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121474490
2,4-difluoro-N-(4-propoxyphenyl)benzamide
CID 17178087
1-(4-fluoro-2-iodophenyl)-3-(4-methylphenyl)urea
CID 79766973
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
1-(2,4-dimethylphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827596

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid (CID 86764315) is 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid is C/C=C/Cc1cc(-c2cc(F)ccc2C(=O)O)cc(NC(=O)Nc2ccc(C)cc2)c1OCCC.
What is the InChIKey of 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid?
The InChIKey is JLJMMJFUJFHNMA-GQCTYLIASA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-4-6-7-19-15-20(24-17-21(29)10-13-23(24)27(32)33)16-25(26(19)35-14-5-2)31-28(34)30-22-11-8-18(3)9-12-22/h4,6,8-13,15-17H,5,7,14H2,1-3H3,(H,32,33)(H2,30,31,34)/b6-4+.
What are the key properties of 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid?
2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid has a molecular weight of 476.55 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 86764315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).