4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid

C19H14O5 — CID 21425815

IUPAC4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid
SMILESCOc1cccc2c(=O)cc(/C=C/c3ccc(C(=O)O)cc3)oc12
InChIInChI=1S/C19H14O5/c1-23-17-4-2-3-15-16(20)11-14(24-18(15)17)10-7-12-5-8-13(9-6-12)19(21)22/h2-11H,1H3,(H,21,22)/b10-7+
InChIKeyGBVSMXRHZFMIFJ-JXMROGBWSA-N
MW322.32 g/mol
LogP3.67
Rot. Bonds4

About 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid

4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid (PubChem CID 21425815) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid
PubChem CID21425815
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid
SMILESCOc1cccc2c(=O)cc(/C=C/c3ccc(C(=O)O)cc3)oc12
InChIInChI=1S/C19H14O5/c1-23-17-4-2-3-15-16(20)11-14(24-18(15)17)10-7-12-5-8-13(9-6-12)19(21)22/h2-11H,1H3,(H,21,22)/b10-7+
InChIKeyGBVSMXRHZFMIFJ-JXMROGBWSA-N
XLogP3.67
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid
CID 21425809
4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid
CID 15937343
4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid
CID 84820412
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]quinoline-4-carboxylic acid
CID 6211924
2-(4-hydroxyphenyl)-8-methoxychromen-4-one
CID 11687621
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid
CID 57101478
2-[2-(4-bromophenyl)ethenyl]chromen-4-one
CID 77393330
2-[(E)-2-(4-hydroxyphenyl)ethenyl]chromen-4-one
CID 6479061

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid (CID 21425815) is 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid is COc1cccc2c(=O)cc(/C=C/c3ccc(C(=O)O)cc3)oc12.
What is the InChIKey of 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid?
The InChIKey is GBVSMXRHZFMIFJ-JXMROGBWSA-N. The full InChI is InChI=1S/C19H14O5/c1-23-17-4-2-3-15-16(20)11-14(24-18(15)17)10-7-12-5-8-13(9-6-12)19(21)22/h2-11H,1H3,(H,21,22)/b10-7+.
What are the key properties of 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid?
4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 21425815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).