(E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid

C24H29FN2O3 — CID 11575170

IUPAC(E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C/C(=O)O)cc2F)c1
InChIInChI=1S/C24H29FN2O3/c1-3-4-5-6-7-15-26-24(30)27(2)20-10-8-9-19(17-20)21-13-11-18(16-22(21)25)12-14-23(28)29/h8-14,16-17H,3-7,15H2,1-2H3,(H,26,30)(H,28,29)/b14-12+
InChIKeyUEBGMESCFDJNIO-WYMLVPIESA-N
MW412.51 g/mol
LogP5.71
Rot. Bonds10

About (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid (PubChem CID 11575170) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
PubChem CID11575170
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C/C(=O)O)cc2F)c1
InChIInChI=1S/C24H29FN2O3/c1-3-4-5-6-7-15-26-24(30)27(2)20-10-8-9-19(17-20)21-13-11-18(16-22(21)25)12-14-23(28)29/h8-14,16-17H,3-7,15H2,1-2H3,(H,26,30)(H,28,29)/b14-12+
InChIKeyUEBGMESCFDJNIO-WYMLVPIESA-N
XLogP5.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
CID 11605749
3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 67272551
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
(Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid
CID 68961361
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11533486
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid (CID 11575170) is (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C/C(=O)O)cc2F)c1.
What is the InChIKey of (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is UEBGMESCFDJNIO-WYMLVPIESA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-3-4-5-6-7-15-26-24(30)27(2)20-10-8-9-19(17-20)21-13-11-18(16-22(21)25)12-14-23(28)29/h8-14,16-17H,3-7,15H2,1-2H3,(H,26,30)(H,28,29)/b14-12+.
What are the key properties of (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 412.51 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11575170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).