(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid

C16H11Cl2NO3 — CID 6209843

IUPAC(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C16H11Cl2NO3/c17-12-7-6-11(13(18)9-12)8-14(16(21)22)19-15(20)10-4-2-1-3-5-10/h1-9H,(H,19,20)(H,21,22)/b14-8+
InChIKeyWNWBRSXYQCCWHU-RIYZIHGNSA-N
MW336.17 g/mol
LogP3.85
Rot. Bonds4

About (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid

(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid (PubChem CID 6209843) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
PubChem CID6209843
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC Name(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C16H11Cl2NO3/c17-12-7-6-11(13(18)9-12)8-14(16(21)22)19-15(20)10-4-2-1-3-5-10/h1-9H,(H,19,20)(H,21,22)/b14-8+
InChIKeyWNWBRSXYQCCWHU-RIYZIHGNSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.85
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

N-[(1Z)-4,4-dicyano-1-(2,4-dichlorophenyl)-3-hydroxybuta-1,3-dien-2-yl]benzamide
CID 5477968
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
N-[(E)-1-(2,4-dichlorophenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 19058549
N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787082
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306836
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385040
(E)-2-benzamido-3-[4-(2-chlorophenyl)phenyl]prop-2-enoic acid
CID 22148158
(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22148491
(E)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoate
CID 2203117

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid (CID 6209843) is (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid?
The InChIKey is WNWBRSXYQCCWHU-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c17-12-7-6-11(13(18)9-12)8-14(16(21)22)19-15(20)10-4-2-1-3-5-10/h1-9H,(H,19,20)(H,21,22)/b14-8+.
What are the key properties of (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid?
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid has a molecular weight of 336.17 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 6209843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).