2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid

C19H14ClFO5 — CID 1292929

IUPAC2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(F)cc3Cl)ccc12
InChIInChI=1S/C19H14ClFO5/c1-10-14-5-4-13(25-9-11-2-3-12(21)6-16(11)20)7-17(14)26-19(24)15(10)8-18(22)23/h2-7H,8-9H2,1H3,(H,22,23)
InChIKeyGITBNRVLWFIQQP-UHFFFAOYSA-N
MW376.77 g/mol
LogP4.10
Rot. Bonds5

About 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid

2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid (PubChem CID 1292929) has the molecular formula C19H14ClFO5 and a molecular weight of 376.77 g/mol. Its IUPAC name is 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
PubChem CID1292929
Molecular FormulaC19H14ClFO5
Molecular Weight376.77 g/mol
Exact Mass376.05
IUPAC Name2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(F)cc3Cl)ccc12
InChIInChI=1S/C19H14ClFO5/c1-10-14-5-4-13(25-9-11-2-3-12(21)6-16(11)20)7-17(14)26-19(24)15(10)8-18(22)23/h2-7H,8-9H2,1H3,(H,22,23)
InChIKeyGITBNRVLWFIQQP-UHFFFAOYSA-N
XLogP4.10
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4,8-dimethyl-2-oxo-7-{[3-(trifluoromethyl)phenyl]methoxy}-2H-chromen-3-yl)acetic acid
CID 153356309
3-(4-Chlorophenyl)-7-hydroxy-2H-1-benzopyran-2-one
CID 5393179
7-[(3-Chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde
CID 16750123
7-[(4-chlorobenzyl)oxy]-3,4-dimethyl-2H-chromen-2-one
CID 882845
7-[(2-chlorobenzyl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one
CID 1319282
7-[(4-fluorophenyl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 883300
7-[(3-chlorophenyl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 882744
Ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 5381321
3-(4-Chlorophenyl)-7-hydroxy-4-methyl-2H-1-benzopyran-2-one
CID 5393180
3-[3-(3-Chlorophenoxy)propyl]-4-hydroxy-2H-1-benzopyran-2-one
CID 54688890
7-[(3-fluorobenzyl)oxy]-3,4-dimethyl-2H-chromen-2-one
CID 807313
7-[(3,4-Difluorobenzyl)oxy]-3,4-dimethyl-2h-chromen-2-one
CID 10470997

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid (CID 1292929) is 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2cc(OCc3ccc(F)cc3Cl)ccc12.
What is the InChIKey of 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is GITBNRVLWFIQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFO5/c1-10-14-5-4-13(25-9-11-2-3-12(21)6-16(11)20)7-17(14)26-19(24)15(10)8-18(22)23/h2-7H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid?
2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 376.77 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 1292929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).