2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one

C17H17ClO3 — CID 90239181

IUPAC2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one
SMILESCC#Cc1cc(Cl)c(C2=C(OC)CCCC2=O)c(OC)c1
InChIInChI=1S/C17H17ClO3/c1-4-6-11-9-12(18)16(15(10-11)21-3)17-13(19)7-5-8-14(17)20-2/h9-10H,5,7-8H2,1-3H3
InChIKeyXOROCDGUUOKTBA-UHFFFAOYSA-N
MW304.77 g/mol
LogP3.83
Rot. Bonds3

About 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one

2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one (PubChem CID 90239181) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one
PubChem CID90239181
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one
SMILESCC#Cc1cc(Cl)c(C2=C(OC)CCCC2=O)c(OC)c1
InChIInChI=1S/C17H17ClO3/c1-4-6-11-9-12(18)16(15(10-11)21-3)17-13(19)7-5-8-14(17)20-2/h9-10H,5,7-8H2,1-3H3
InChIKeyXOROCDGUUOKTBA-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one
CID 90239222
3-methoxy-2-(2,4,5-trimethoxyphenyl)cyclohex-2-en-1-one
CID 626129
[2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(oxan-4-yl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
CID 118546573
2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 129303397
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dipropylcyclohexane-1,3-dione
CID 134172417
3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one
CID 123955305
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1,3-dione
CID 155592084
5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one
CID 123972365
2,3-dimethoxycyclohex-2-en-1-one
CID 130030041
2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one
CID 123566715
1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one
CID 123316846
4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide
CID 155591927

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one (CID 90239181) is 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one is CC#Cc1cc(Cl)c(C2=C(OC)CCCC2=O)c(OC)c1.
What is the InChIKey of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one?
The InChIKey is XOROCDGUUOKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-4-6-11-9-12(18)16(15(10-11)21-3)17-13(19)7-5-8-14(17)20-2/h9-10H,5,7-8H2,1-3H3.
What are the key properties of 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one?
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one has a molecular weight of 304.77 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 90239181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).