(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone

C16H20Cl2O2 — CID 116750698

IUPAC(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone
SMILESCCOC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCCCC1
InChIInChI=1S/C16H20Cl2O2/c1-2-20-16(9-5-3-4-6-10-16)15(19)12-7-8-13(17)14(18)11-12/h7-8,11H,2-6,9-10H2,1H3
InChIKeyDRNNKJLONSVZTB-UHFFFAOYSA-N
MW315.24 g/mol
LogP5.31
Rot. Bonds4

About (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone

(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone (PubChem CID 116750698) has the molecular formula C16H20Cl2O2 and a molecular weight of 315.24 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone
PubChem CID116750698
Molecular FormulaC16H20Cl2O2
Molecular Weight315.24 g/mol
Exact Mass314.08
IUPAC Name(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone
SMILESCCOC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCCCC1
InChIInChI=1S/C16H20Cl2O2/c1-2-20-16(9-5-3-4-6-10-16)15(19)12-7-8-13(17)14(18)11-12/h7-8,11H,2-6,9-10H2,1H3
InChIKeyDRNNKJLONSVZTB-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.24
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-ethoxycyclohexyl)-(4-methylphenyl)methanone
CID 116748478
(1-ethoxycyclohexyl)-(4-fluorophenyl)methanone
CID 116748423
(1-ethoxycyclohexyl)-(4-ethylphenyl)methanone
CID 116748429
(1-ethoxycycloheptyl)-(4-fluoro-3-methylphenyl)methanone
CID 116750796
(3-chloro-4-methylphenyl)-(4-ethoxyoxan-4-yl)methanone
CID 107559961
(1-ethoxycyclohexyl)-(3-ethylphenyl)methanone
CID 116748270
(1-ethoxycyclohexyl)-(3-propylphenyl)methanone
CID 116748314
(1-ethoxycyclohexyl)-(5-fluoro-3-pyridinyl)methanone
CID 116748235
2,3-dihydro-1-benzofuran-5-yl-(1-ethoxycyclohexyl)methanone
CID 116748355
(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone
CID 114642836
(1-ethoxycyclopentyl)-(furan-3-yl)methanone
CID 116747796
(3-cyclopropyloxyphenyl)-(1-ethoxycyclohexyl)methanone
CID 114521280

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone (CID 116750698) is (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone is CCOC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCCCC1.
What is the InChIKey of (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone?
The InChIKey is DRNNKJLONSVZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O2/c1-2-20-16(9-5-3-4-6-10-16)15(19)12-7-8-13(17)14(18)11-12/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone?
(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone has a molecular weight of 315.24 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone is sourced from PubChem (CID 116750698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).