2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid

C23H18ClNO4 — CID 4772674

IUPAC2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc(OCc2ccc(Cl)cc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18ClNO4/c24-19-11-9-16(10-12-19)15-29-20-8-4-5-17(13-20)14-21(23(27)28)25-22(26)18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26)(H,27,28)
InChIKeyMLQJORAPJJCLTI-UHFFFAOYSA-N
MW407.85 g/mol
LogP4.77
Rot. Bonds7

About 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid

2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 4772674) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID4772674
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Name2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc(OCc2ccc(Cl)cc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18ClNO4/c24-19-11-9-16(10-12-19)15-29-20-8-4-5-17(13-20)14-21(23(27)28)25-22(26)18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26)(H,27,28)
InChIKeyMLQJORAPJJCLTI-UHFFFAOYSA-N
XLogP4.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
(E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 22148429
(E)-2-benzamido-3-[4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210666
2-benzamido-3-[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769018
(E)-2-benzamido-3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148719
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768923
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 91935361
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209986

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 4772674) is 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C(=Cc1cccc(OCc2ccc(Cl)cc2)c1)NC(=O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is MLQJORAPJJCLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO4/c24-19-11-9-16(10-12-19)15-29-20-8-4-5-17(13-20)14-21(23(27)28)25-22(26)18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26)(H,27,28).
What are the key properties of 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 407.85 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4772674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).