(3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone

C18H18Cl2O2 — CID 143393315

IUPAC(3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone
SMILESCCCC1=CC(C(=O)c2ccc(Cl)c(Cl)c2)C=CC=C1OC
InChIInChI=1S/C18H18Cl2O2/c1-3-5-12-10-13(6-4-7-17(12)22-2)18(21)14-8-9-15(19)16(20)11-14/h4,6-11,13H,3,5H2,1-2H3
InChIKeyWTGYMDFJNHVSFM-UHFFFAOYSA-N
MW337.25 g/mol
LogP5.62
Rot. Bonds5

About (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone

(3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone (PubChem CID 143393315) has the molecular formula C18H18Cl2O2 and a molecular weight of 337.25 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone
PubChem CID143393315
Molecular FormulaC18H18Cl2O2
Molecular Weight337.25 g/mol
Exact Mass336.07
IUPAC Name(3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone
SMILESCCCC1=CC(C(=O)c2ccc(Cl)c(Cl)c2)C=CC=C1OC
InChIInChI=1S/C18H18Cl2O2/c1-3-5-12-10-13(6-4-7-17(12)22-2)18(21)14-8-9-15(19)16(20)11-14/h4,6-11,13H,3,5H2,1-2H3
InChIKeyWTGYMDFJNHVSFM-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.25
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one
CID 123450309
(3,4-dichlorophenyl)-[(2S)-2,3-dimethylcyclopropyl]methanone
CID 126593158
heptyl 3,4-dichlorobenzoate
CID 122397829
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
2-(3,4-dichlorobenzoyl)-1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
CID 142723038
(3,4-dichlorophenyl)-(4-methoxyphenyl)methanone
CID 2758123
2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-propylcarbamimidate
CID 7493286
(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone
CID 116750698
[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
CID 138968191
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 123512616

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone (CID 143393315) is (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone is CCCC1=CC(C(=O)c2ccc(Cl)c(Cl)c2)C=CC=C1OC.
What is the InChIKey of (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone?
The InChIKey is WTGYMDFJNHVSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O2/c1-3-5-12-10-13(6-4-7-17(12)22-2)18(21)14-8-9-15(19)16(20)11-14/h4,6-11,13H,3,5H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone?
(3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone has a molecular weight of 337.25 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(4-methoxy-3-propylcyclohepta-2,4,6-trien-1-yl)methanone is sourced from PubChem (CID 143393315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).