4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid

C19H13ClO5 — CID 167655294

IUPAC4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C19H13ClO5/c1-10-7-12(19(23)24)6-5-11(10)8-16(22)17-9-15(21)13-3-2-4-14(20)18(13)25-17/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyRDZUKYSQSYVEJL-UHFFFAOYSA-N
MW356.76 g/mol
LogP3.88
Rot. Bonds4

About 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid

4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid (PubChem CID 167655294) has the molecular formula C19H13ClO5 and a molecular weight of 356.76 g/mol. Its IUPAC name is 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid
PubChem CID167655294
Molecular FormulaC19H13ClO5
Molecular Weight356.76 g/mol
Exact Mass356.05
IUPAC Name4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C19H13ClO5/c1-10-7-12(19(23)24)6-5-11(10)8-16(22)17-9-15(21)13-3-2-4-14(20)18(13)25-17/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyRDZUKYSQSYVEJL-UHFFFAOYSA-N
XLogP3.88
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid
CID 167567642
methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate
CID 167543844
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one
CID 167579260
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
N-(3-chloro-2-methylphenyl)-8-methyl-4-oxochromene-2-carboxamide
CID 19119023
3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid
CID 157107124
ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate
CID 146487056
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-(butan-2-yloxymethyl)-3-methylbenzoic acid
CID 114485753
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one
CID 139929639

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid (CID 167655294) is 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CC(=O)c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid?
The InChIKey is RDZUKYSQSYVEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO5/c1-10-7-12(19(23)24)6-5-11(10)8-16(22)17-9-15(21)13-3-2-4-14(20)18(13)25-17/h2-7,9H,8H2,1H3,(H,23,24).
What are the key properties of 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid?
4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid has a molecular weight of 356.76 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid is sourced from PubChem (CID 167655294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).