2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid

C23H22N2O6 — CID 74334429

IUPAC2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OCc1c(C)noc1C
InChIInChI=1S/C23H22N2O6/c1-14-18(15(2)31-25-14)13-30-21-12-16(8-10-20(21)29-3)9-11-22(26)24-19-7-5-4-6-17(19)23(27)28/h4-12H,13H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyPYDMLNGHILAVJS-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.23
Rot. Bonds8

About 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid

2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid (PubChem CID 74334429) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid
PubChem CID74334429
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OCc1c(C)noc1C
InChIInChI=1S/C23H22N2O6/c1-14-18(15(2)31-25-14)13-30-21-12-16(8-10-20(21)29-3)9-11-22(26)24-19-7-5-4-6-17(19)23(27)28/h4-12H,13H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyPYDMLNGHILAVJS-UHFFFAOYSA-N
XLogP4.23
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid with MolForge

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Related Compounds

2-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 135290061
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359320
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
(E)-N-(2,4-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 35539849
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 32980348
(E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 55915825
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859878
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 31790795
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide
CID 78780148
benzyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 42978024
ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 143602565
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid (CID 74334429) is 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid is COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OCc1c(C)noc1C.
What is the InChIKey of 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid?
The InChIKey is PYDMLNGHILAVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-14-18(15(2)31-25-14)13-30-21-12-16(8-10-20(21)29-3)9-11-22(26)24-19-7-5-4-6-17(19)23(27)28/h4-12H,13H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid?
2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid has a molecular weight of 422.44 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 74334429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).