1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid

C30H31Cl2FO3 — CID 144859813

IUPAC1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid
SMILESC=C(C(=O)c1c(Cl)cccc1Cl)c1ccccc1C.CC1CCC1C.Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H12Cl2O.C8H7FO2.C6H12/c1-10-6-3-4-7-12(10)11(2)16(19)15-13(17)8-5-9-14(15)18;1-5-2-3-6(8(10)11)4-7(5)9;1-5-3-4-6(5)2/h3-9H,2H2,1H3;2-4H,1H3,(H,10,11);5-6H,3-4H2,1-2H3
InChIKeyNJIALEHAZNZGDE-UHFFFAOYSA-N
MW529.48 g/mol
LogP9.08
Rot. Bonds4

About 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid

1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid (PubChem CID 144859813) has the molecular formula C30H31Cl2FO3 and a molecular weight of 529.48 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid
PubChem CID144859813
Molecular FormulaC30H31Cl2FO3
Molecular Weight529.48 g/mol
Exact Mass528.16
IUPAC Name1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid
SMILESC=C(C(=O)c1c(Cl)cccc1Cl)c1ccccc1C.CC1CCC1C.Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H12Cl2O.C8H7FO2.C6H12/c1-10-6-3-4-7-12(10)11(2)16(19)15-13(17)8-5-9-14(15)18;1-5-2-3-6(8(10)11)4-7(5)9;1-5-3-4-6(5)2/h3-9H,2H2,1H3;2-4H,1H3,(H,10,11);5-6H,3-4H2,1-2H3
InChIKeyNJIALEHAZNZGDE-UHFFFAOYSA-N
XLogP9.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid
CID 122454778
3-fluoro-4-methyl-N-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95234414
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
3-[(2-chloro-6-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505698
3-[(3-fluoro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032533
2-(3-chloro-2-fluorophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 102857168
4-[(2-chlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190036
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734
4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid
CID 122454553
4-chloro-3-fluorobenzoic acid
CID 2736536
4-[1-(2-chloro-6-methylbenzoyl)-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 118285923
(2-chloro-6-fluorophenyl)-(2-cyclobutylphenyl)methanone
CID 115813620

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid (CID 144859813) is 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid is C=C(C(=O)c1c(Cl)cccc1Cl)c1ccccc1C.CC1CCC1C.Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid?
The InChIKey is NJIALEHAZNZGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O.C8H7FO2.C6H12/c1-10-6-3-4-7-12(10)11(2)16(19)15-13(17)8-5-9-14(15)18;1-5-2-3-6(8(10)11)4-7(5)9;1-5-3-4-6(5)2/h3-9H,2H2,1H3;2-4H,1H3,(H,10,11);5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid?
1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid has a molecular weight of 529.48 g/mol, XLogP of 9.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-(2-methylphenyl)prop-2-en-1-one;1,2-dimethylcyclobutane;3-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 144859813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).