3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid

C21H18BrNO7 — CID 3645440

IUPAC3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC
InChIInChI=1S/C21H18BrNO7/c1-28-17-5-3-11(9-18(17)29-2)15(10-19(24)25)23-20(26)14-8-12-7-13(22)4-6-16(12)30-21(14)27/h3-9,15H,10H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyAWDUKUWRHUOKBF-UHFFFAOYSA-N
MW476.28 g/mol
LogP3.52
Rot. Bonds7

About 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid

3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 3645440) has the molecular formula C21H18BrNO7 and a molecular weight of 476.28 g/mol. Its IUPAC name is 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID3645440
Molecular FormulaC21H18BrNO7
Molecular Weight476.28 g/mol
Exact Mass475.03
IUPAC Name3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC
InChIInChI=1S/C21H18BrNO7/c1-28-17-5-3-11(9-18(17)29-2)15(10-19(24)25)23-20(26)14-8-12-7-13(22)4-6-16(12)30-21(14)27/h3-9,15H,10H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyAWDUKUWRHUOKBF-UHFFFAOYSA-N
XLogP3.52
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 3645440) is 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC.
What is the InChIKey of 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is AWDUKUWRHUOKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO7/c1-28-17-5-3-11(9-18(17)29-2)15(10-19(24)25)23-20(26)14-8-12-7-13(22)4-6-16(12)30-21(14)27/h3-9,15H,10H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 476.28 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-oxochromene-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 3645440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).