4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid

C19H14O4 — CID 21425809

IUPAC4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid
SMILESCc1ccc2oc(/C=C/c3ccc(C(=O)O)cc3)cc(=O)c2c1
InChIInChI=1S/C19H14O4/c1-12-2-9-18-16(10-12)17(20)11-15(23-18)8-5-13-3-6-14(7-4-13)19(21)22/h2-11H,1H3,(H,21,22)/b8-5+
InChIKeyDDELERWKMJDSBK-VMPITWQZSA-N
MW306.32 g/mol
LogP3.97
Rot. Bonds3

About 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid

4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid (PubChem CID 21425809) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid
PubChem CID21425809
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid
SMILESCc1ccc2oc(/C=C/c3ccc(C(=O)O)cc3)cc(=O)c2c1
InChIInChI=1S/C19H14O4/c1-12-2-9-18-16(10-12)17(20)11-15(23-18)8-5-13-3-6-14(7-4-13)19(21)22/h2-11H,1H3,(H,21,22)/b8-5+
InChIKeyDDELERWKMJDSBK-VMPITWQZSA-N
XLogP3.97
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid (CID 21425809) is 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid is Cc1ccc2oc(/C=C/c3ccc(C(=O)O)cc3)cc(=O)c2c1.
What is the InChIKey of 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid?
The InChIKey is DDELERWKMJDSBK-VMPITWQZSA-N. The full InChI is InChI=1S/C19H14O4/c1-12-2-9-18-16(10-12)17(20)11-15(23-18)8-5-13-3-6-14(7-4-13)19(21)22/h2-11H,1H3,(H,21,22)/b8-5+.
What are the key properties of 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid?
4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 21425809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).