2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid

C20H18BrNO4 — CID 135766983

IUPAC2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid
SMILESCC(C)C(/N=c1\cc(-c2ccc(O)cc2)oc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C20H18BrNO4/c1-11(2)19(20(24)25)22-16-10-18(12-3-6-14(23)7-4-12)26-17-8-5-13(21)9-15(16)17/h3-11,19,23H,1-2H3,(H,24,25)/b22-16+
InChIKeyJATXITGYJGSDEA-CJLVFECKSA-N
MW416.27 g/mol
LogP4.58
Rot. Bonds4

About 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid

2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid (PubChem CID 135766983) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid
PubChem CID135766983
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid
SMILESCC(C)C(/N=c1\cc(-c2ccc(O)cc2)oc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C20H18BrNO4/c1-11(2)19(20(24)25)22-16-10-18(12-3-6-14(23)7-4-12)26-17-8-5-13(21)9-15(16)17/h3-11,19,23H,1-2H3,(H,24,25)/b22-16+
InChIKeyJATXITGYJGSDEA-CJLVFECKSA-N
XLogP4.58
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid (CID 135766983) is 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid is CC(C)C(/N=c1\cc(-c2ccc(O)cc2)oc2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid?
The InChIKey is JATXITGYJGSDEA-CJLVFECKSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-11(2)19(20(24)25)22-16-10-18(12-3-6-14(23)7-4-12)26-17-8-5-13(21)9-15(16)17/h3-11,19,23H,1-2H3,(H,24,25)/b22-16+.
What are the key properties of 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid?
2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid has a molecular weight of 416.27 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-2-(4-hydroxyphenyl)chromen-4-ylidene]amino]-3-methylbutanoic acid is sourced from PubChem (CID 135766983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).