3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid

C18H17NO6 — CID 108753993

IUPAC3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2cc(C(=O)O)ccc2O)c1
InChIInChI=1S/C18H17NO6/c1-24-13-5-7-16(25-2)11(9-13)4-8-17(21)19-14-10-12(18(22)23)3-6-15(14)20/h3-10,20H,1-2H3,(H,19,21)(H,22,23)/b8-4+
InChIKeyXQHYGIYWLDASKR-XBXARRHUSA-N
MW343.34 g/mol
LogP2.76
Rot. Bonds6

About 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid

3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid (PubChem CID 108753993) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
PubChem CID108753993
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2cc(C(=O)O)ccc2O)c1
InChIInChI=1S/C18H17NO6/c1-24-13-5-7-16(25-2)11(9-13)4-8-17(21)19-14-10-12(18(22)23)3-6-15(14)20/h3-10,20H,1-2H3,(H,19,21)(H,22,23)/b8-4+
InChIKeyXQHYGIYWLDASKR-XBXARRHUSA-N
XLogP2.76
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7751129
(E)-3-(2,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 2666320
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
(E)-N-(2,5-dibromophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 39166862
(E)-N-(2-acetylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8749582
3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 108766502
(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
(E)-N-(2-chloro-4-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7926708
(E)-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 2683290
3-(but-2-enoylamino)-4-methoxybenzoic acid
CID 77004878
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7962122

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid (CID 108753993) is 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid is COc1ccc(OC)c(/C=C/C(=O)Nc2cc(C(=O)O)ccc2O)c1.
What is the InChIKey of 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid?
The InChIKey is XQHYGIYWLDASKR-XBXARRHUSA-N. The full InChI is InChI=1S/C18H17NO6/c1-24-13-5-7-16(25-2)11(9-13)4-8-17(21)19-14-10-12(18(22)23)3-6-15(14)20/h3-10,20H,1-2H3,(H,19,21)(H,22,23)/b8-4+.
What are the key properties of 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid?
3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid has a molecular weight of 343.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108753993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).