2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid

C22H23NO5 — CID 3749969

IUPAC2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid
SMILESCCC(/N=c1\cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O
InChIInChI=1S/C22H23NO5/c1-5-16(22(24)25)23-17-12-20(28-18-8-6-13(2)10-15(17)18)14-7-9-19(26-3)21(11-14)27-4/h6-12,16H,5H2,1-4H3,(H,24,25)/b23-17+
InChIKeyMSOJOKQYWZTZTD-HAVVHWLPSA-N
MW381.43 g/mol
LogP4.19
Rot. Bonds6

About 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid

2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid (PubChem CID 3749969) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid
PubChem CID3749969
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid
SMILESCCC(/N=c1\cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O
InChIInChI=1S/C22H23NO5/c1-5-16(22(24)25)23-17-12-20(28-18-8-6-13(2)10-15(17)18)14-7-9-19(26-3)21(11-14)27-4/h6-12,16H,5H2,1-4H3,(H,24,25)/b23-17+
InChIKeyMSOJOKQYWZTZTD-HAVVHWLPSA-N
XLogP4.19
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid (CID 3749969) is 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid is CCC(/N=c1\cc(-c2ccc(OC)c(OC)c2)oc2ccc(C)cc12)C(=O)O.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid?
The InChIKey is MSOJOKQYWZTZTD-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H23NO5/c1-5-16(22(24)25)23-17-12-20(28-18-8-6-13(2)10-15(17)18)14-7-9-19(26-3)21(11-14)27-4/h6-12,16H,5H2,1-4H3,(H,24,25)/b23-17+.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid?
2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]amino]butanoic acid is sourced from PubChem (CID 3749969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).