2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid

C21H21NO5 — CID 23736058

IUPAC2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2c/c(=N\C(C(=O)O)C(C)C)c3cc(O)ccc3o2)cc1
InChIInChI=1S/C21H21NO5/c1-12(2)20(21(24)25)22-17-11-19(13-4-7-15(26-3)8-5-13)27-18-9-6-14(23)10-16(17)18/h4-12,20,23H,1-3H3,(H,24,25)/b22-17+
InChIKeyIMJLBCNQXLZKIM-OQKWZONESA-N
MW367.40 g/mol
LogP3.82
Rot. Bonds5

About 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid

2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid (PubChem CID 23736058) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid
PubChem CID23736058
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2c/c(=N\C(C(=O)O)C(C)C)c3cc(O)ccc3o2)cc1
InChIInChI=1S/C21H21NO5/c1-12(2)20(21(24)25)22-17-11-19(13-4-7-15(26-3)8-5-13)27-18-9-6-14(23)10-16(17)18/h4-12,20,23H,1-3H3,(H,24,25)/b22-17+
InChIKeyIMJLBCNQXLZKIM-OQKWZONESA-N
XLogP3.82
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid
CID 135766983
2-[[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]amino]-4-methylpentanoate
CID 3466206
(4E)-4-(1,3-benzothiazol-2-ylimino)-2-(4-methoxyphenyl)chromen-6-ol
CID 20998308
2-(4-methoxyphenyl)-1-benzofuran-6-ol
CID 14887928
(4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol
CID 20998312
2-(4-methoxyphenyl)-4-morpholin-4-ium-4-ylidenechromen-6-ol perchlorate
CID 20998297
11-[[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]amino]undecanoic acid
CID 4536142
(NZ)-N-[6-chloro-2-(4-methoxyphenyl)-7-methylchromen-4-ylidene]hydroxylamine
CID 7730715
2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid
CID 3749969
(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 877207
1-[5-(4-methoxyphenyl)-2-propan-2-ylfuran-3-yl]-2-methylpropan-1-one
CID 122375914
[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998275

Frequently Asked Questions

What is the IUPAC name of 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid (CID 23736058) is 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid is COc1ccc(-c2c/c(=N\C(C(=O)O)C(C)C)c3cc(O)ccc3o2)cc1.
What is the InChIKey of 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid?
The InChIKey is IMJLBCNQXLZKIM-OQKWZONESA-N. The full InChI is InChI=1S/C21H21NO5/c1-12(2)20(21(24)25)22-17-11-19(13-4-7-15(26-3)8-5-13)27-18-9-6-14(23)10-16(17)18/h4-12,20,23H,1-3H3,(H,24,25)/b22-17+.
What are the key properties of 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid?
2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid has a molecular weight of 367.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23736058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).