4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid

C17H12F2O3 — CID 58406680

IUPAC4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
SMILESCC1C=C(c2ccc(F)c(F)c2)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C17H12F2O3/c1-9-6-12(10-2-4-14(18)15(19)8-10)13-7-11(17(20)21)3-5-16(13)22-9/h2-9H,1H3,(H,20,21)
InChIKeyQITCCCJFJJPECV-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.88
Rot. Bonds2

About 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid

4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid (PubChem CID 58406680) has the molecular formula C17H12F2O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
PubChem CID58406680
Molecular FormulaC17H12F2O3
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
SMILESCC1C=C(c2ccc(F)c(F)c2)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C17H12F2O3/c1-9-6-12(10-2-4-14(18)15(19)8-10)13-7-11(17(20)21)3-5-16(13)22-9/h2-9H,1H3,(H,20,21)
InChIKeyQITCCCJFJJPECV-UHFFFAOYSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxylic acid
CID 58407207
4-(2,3-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58407555
4-(2,6-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58407461
4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58406592
methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate
CID 163448560
4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid
CID 134391746
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid
CID 58407323
2-methyl-2H-chromene-6-carboxylic acid
CID 22313323
4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 81475809
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid
CID 53227396

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid (CID 58406680) is 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid is CC1C=C(c2ccc(F)c(F)c2)c2cc(C(=O)O)ccc2O1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
The InChIKey is QITCCCJFJJPECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O3/c1-9-6-12(10-2-4-14(18)15(19)8-10)13-7-11(17(20)21)3-5-16(13)22-9/h2-9H,1H3,(H,20,21).
What are the key properties of 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 58406680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).