(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid

C16H12FNO3 — CID 43411613

IUPAC(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H12FNO3/c17-14-4-2-1-3-13(14)16(21)18-12-8-5-11(6-9-12)7-10-15(19)20/h1-10H,(H,18,21)(H,19,20)/b10-7+
InChIKeyCTCKSCKGIPBNAB-JXMROGBWSA-N
MW285.27 g/mol
LogP3.18
Rot. Bonds4

About (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 43411613) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid
PubChem CID43411613
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H12FNO3/c17-14-4-2-1-3-13(14)16(21)18-12-8-5-11(6-9-12)7-10-15(19)20/h1-10H,(H,18,21)(H,19,20)/b10-7+
InChIKeyCTCKSCKGIPBNAB-JXMROGBWSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91687037
2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]benzoic acid
CID 680540
(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91682964
(E)-3-[4-(1H-indazole-7-carbonylamino)phenyl]prop-2-enoic acid
CID 84583335
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411611
2-fluoro-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 577368
2-[[4-[(2-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45435138
(E)-3-[4-[(3-hydroxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 43654538
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-[4-[[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoic acid
CID 91943295
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid (CID 43411613) is (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)c2ccccc2F)cc1.
What is the InChIKey of (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is CTCKSCKGIPBNAB-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-14-4-2-1-3-13(14)16(21)18-12-8-5-11(6-9-12)7-10-15(19)20/h1-10H,(H,18,21)(H,19,20)/b10-7+.
What are the key properties of (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 285.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43411613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).