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

C18H19ClO2 — CID 123955305

IUPAC3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one
SMILESCC#Cc1cc(Cl)c(C2CC3CCC(C3)C2=O)c(OC)c1
InChIInChI=1S/C18H19ClO2/c1-3-4-11-9-15(19)17(16(10-11)21-2)14-8-12-5-6-13(7-12)18(14)20/h9-10,12-14H,5-8H2,1-2H3
InChIKeyXKXNKVDRIYUPSB-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.19
Rot. Bonds2

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

3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one (PubChem CID 123955305) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one
PubChem CID123955305
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one
SMILESCC#Cc1cc(Cl)c(C2CC3CCC(C3)C2=O)c(OC)c1
InChIInChI=1S/C18H19ClO2/c1-3-4-11-9-15(19)17(16(10-11)21-2)14-8-12-5-6-13(7-12)18(14)20/h9-10,12-14H,5-8H2,1-2H3
InChIKeyXKXNKVDRIYUPSB-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-Chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 86291482
3-[2-Chloro-4-prop-1-ynyl-6-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90239256
3-[4-(2-Chloroethynyl)-2-fluoro-6-methoxyphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 117721601
2-[2-Chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 121322556
2-[2-Chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 121322560
2-[4-(4-Chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 121322561
(4R)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 135234317
(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 135234361
(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 135234429
(4R)-2-[2-chloro-4-(3,4-difluorophenyl)-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 135234476
(4R)-2-[2-chloro-4-(2,4-difluorophenyl)-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
CID 139394302
(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-methylcyclopentane-1,3-dione
CID 139394312

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one?
The IUPAC name of 3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one (CID 123955305) is 3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one?
The canonical SMILES for 3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one is CC#Cc1cc(Cl)c(C2CC3CCC(C3)C2=O)c(OC)c1.
What is the InChIKey of 3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one?
The InChIKey is XKXNKVDRIYUPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-3-4-11-9-15(19)17(16(10-11)21-2)14-8-12-5-6-13(7-12)18(14)20/h9-10,12-14H,5-8H2,1-2H3.
What are the key properties of 3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one?
3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one has a molecular weight of 302.80 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 123955305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).