2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid

C25H23NO5 — CID 71299863

IUPAC2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C(\C)C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C25H23NO5/c1-17(24(27)26-21-11-7-6-10-20(21)25(28)29)14-19-12-13-22(23(15-19)30-2)31-16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,26,27)(H,28,29)/b17-14+
InChIKeyKKOAFSFGHWEKBY-SAPNQHFASA-N
MW417.46 g/mol
LogP5.01
Rot. Bonds8

About 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid (PubChem CID 71299863) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid
PubChem CID71299863
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C(\C)C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C25H23NO5/c1-17(24(27)26-21-11-7-6-10-20(21)25(28)29)14-19-12-13-22(23(15-19)30-2)31-16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,26,27)(H,28,29)/b17-14+
InChIKeyKKOAFSFGHWEKBY-SAPNQHFASA-N
XLogP5.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
N-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)-N,2-dimethylprop-2-enamide
CID 73443908
2,3-bis[(3-methoxy-4-phenylmethoxyphenyl)methylidene]butanedial
CID 85426297
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
3-(3-hydroxy-4-methoxyphenyl)-2-methyl-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 91476700
N-(2-ethylphenyl)-N'-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19661771
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
2-methoxy-4-(2-methoxyethenyl)-1-phenylmethoxybenzene
CID 54126247
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292097

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid (CID 71299863) is 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid is COc1cc(/C=C(\C)C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The InChIKey is KKOAFSFGHWEKBY-SAPNQHFASA-N. The full InChI is InChI=1S/C25H23NO5/c1-17(24(27)26-21-11-7-6-10-20(21)25(28)29)14-19-12-13-22(23(15-19)30-2)31-16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,26,27)(H,28,29)/b17-14+.
What are the key properties of 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid has a molecular weight of 417.46 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 71299863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).