2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid

C19H18F2O3 — CID 91553986

IUPAC2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid
SMILESCOc1ccc(C=CC(F)(F)Cc2ccccc2C(=O)O)cc1C
InChIInChI=1S/C19H18F2O3/c1-13-11-14(7-8-17(13)24-2)9-10-19(20,21)12-15-5-3-4-6-16(15)18(22)23/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyRMOKVWXDTHTFSD-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.59
Rot. Bonds6

About 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid

2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid (PubChem CID 91553986) has the molecular formula C19H18F2O3 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid.

Molecular Properties

Compound Name2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid
PubChem CID91553986
Molecular FormulaC19H18F2O3
Molecular Weight332.35 g/mol
Exact Mass332.12
IUPAC Name2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid
SMILESCOc1ccc(C=CC(F)(F)Cc2ccccc2C(=O)O)cc1C
InChIInChI=1S/C19H18F2O3/c1-13-11-14(7-8-17(13)24-2)9-10-19(20,21)12-15-5-3-4-6-16(15)18(22)23/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyRMOKVWXDTHTFSD-UHFFFAOYSA-N
XLogP4.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid
CID 75304278
3-(4-methoxy-3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 5083479
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
CID 54188462
2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid
CID 91454133
methyl 2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzoate
CID 68702082
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
2-(2-methoxy-2-methylpropyl)benzoic acid
CID 117111489
1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
CID 175203459
(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
CID 10339857
2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid?
The IUPAC name of 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid (CID 91553986) is 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid.
What is the SMILES notation for 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid?
The canonical SMILES for 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid is COc1ccc(C=CC(F)(F)Cc2ccccc2C(=O)O)cc1C.
What is the InChIKey of 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid?
The InChIKey is RMOKVWXDTHTFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O3/c1-13-11-14(7-8-17(13)24-2)9-10-19(20,21)12-15-5-3-4-6-16(15)18(22)23/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid?
2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid has a molecular weight of 332.35 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid is sourced from PubChem (CID 91553986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).