3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one

C19H21ClO3 — CID 134172612

IUPAC3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one
SMILESCC#Cc1cc(Cl)c(C2C(=O)C3CCC(C3)C2O)c(OCC)c1
InChIInChI=1S/C19H21ClO3/c1-3-5-11-8-14(20)16(15(9-11)23-4-2)17-18(21)12-6-7-13(10-12)19(17)22/h8-9,12-13,17-18,21H,4,6-7,10H2,1-2H3
InChIKeyNXLPEWILUSKEMP-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.55
Rot. Bonds3

About 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one

3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one (PubChem CID 134172612) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one
PubChem CID134172612
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one
SMILESCC#Cc1cc(Cl)c(C2C(=O)C3CCC(C3)C2O)c(OCC)c1
InChIInChI=1S/C19H21ClO3/c1-3-5-11-8-14(20)16(15(9-11)23-4-2)17-18(21)12-6-7-13(10-12)19(17)22/h8-9,12-13,17-18,21H,4,6-7,10H2,1-2H3
InChIKeyNXLPEWILUSKEMP-UHFFFAOYSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one
CID 123164405
3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 163867504
3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118610808
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dipropylcyclohexane-1,3-dione
CID 134172417
4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one
CID 123836456
3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol
CID 134172526
4-cyclopropyl-2-ethoxybenzoyl chloride
CID 86612889
1-chloro-2-(2-ethenylidene-3-ethyl-6-methylidenecyclohexyl)-3-ethyl-5-prop-1-ynylbenzene
CID 134172477
4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-propan-2-ylcyclohexane-1-carboxamide
CID 155591927
ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
CID 154680016
(2-chloro-4,5-diethoxyphenyl)-(2-methylcyclopropyl)methanone
CID 43162240
(1R,3R,4S)-3-hydroxybicyclo[2.2.1]heptan-2-one
CID 10887906

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one?
The IUPAC name of 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one (CID 134172612) is 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one?
The canonical SMILES for 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one is CC#Cc1cc(Cl)c(C2C(=O)C3CCC(C3)C2O)c(OCC)c1.
What is the InChIKey of 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one?
The InChIKey is NXLPEWILUSKEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-3-5-11-8-14(20)16(15(9-11)23-4-2)17-18(21)12-6-7-13(10-12)19(17)22/h8-9,12-13,17-18,21H,4,6-7,10H2,1-2H3.
What are the key properties of 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one?
3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one has a molecular weight of 332.83 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 134172612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).