5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid

C18H17NO7 — CID 101228785

IUPAC5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2cc(OC)c(O)cc2C(=O)O)ccc1O
InChIInChI=1S/C18H17NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)/b6-4+
InChIKeyYDAKMIMUVCLFIN-GQCTYLIASA-N
MW359.33 g/mol
LogP2.47
Rot. Bonds6

About 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid

5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (PubChem CID 101228785) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
PubChem CID101228785
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2cc(OC)c(O)cc2C(=O)O)ccc1O
InChIInChI=1S/C18H17NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)/b6-4+
InChIKeyYDAKMIMUVCLFIN-GQCTYLIASA-N
XLogP2.47
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tranilast
CID 5282230
N-(3',4'-dimethoxycinnamoyl)anthranilic acid
CID 5527
Avenanthramide B
CID 10087955
Avenanthramide C
CID 11723200
Methyl 4,5-dimethoxyanthranilate
CID 611144
Asengeprast
CID 23648966
2-(4-Methoxybenzamido)benzoic acid
CID 721421
4,5-Dimethoxyanthranilic acid
CID 79736
Avenanthramide E
CID 10245047
6-(3-hydroxy-5-methoxyphenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 56645737
p-Benzotoluidide, 3,4,5-trimethoxy-
CID 12924
2-Amino-5-ethoxy-4-methoxybenzoic acid
CID 4962862

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (CID 101228785) is 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is COc1cc(/C=C/C(=O)Nc2cc(OC)c(O)cc2C(=O)O)ccc1O.
What is the InChIKey of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The InChIKey is YDAKMIMUVCLFIN-GQCTYLIASA-N. The full InChI is InChI=1S/C18H17NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)/b6-4+.
What are the key properties of 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid has a molecular weight of 359.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 101228785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).