1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine

C20H22ClNO — CID 174011150

IUPAC1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine
SMILESCOc1cccc(C2=C(Cl)CC#CCC(CN3CCCC3)=C2)c1
InChIInChI=1S/C20H22ClNO/c1-23-18-9-6-8-17(14-18)19-13-16(7-2-3-10-20(19)21)15-22-11-4-5-12-22/h6,8-9,13-14H,4-5,7,10-12,15H2,1H3
InChIKeyPBKWRXDWJWLQKZ-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.46
Rot. Bonds4

About 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine

1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine (PubChem CID 174011150) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine
PubChem CID174011150
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine
SMILESCOc1cccc(C2=C(Cl)CC#CCC(CN3CCCC3)=C2)c1
InChIInChI=1S/C20H22ClNO/c1-23-18-9-6-8-17(14-18)19-13-16(7-2-3-10-20(19)21)15-22-11-4-5-12-22/h6,8-9,13-14H,4-5,7,10-12,15H2,1H3
InChIKeyPBKWRXDWJWLQKZ-UHFFFAOYSA-N
XLogP4.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine (CID 174011150) is 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine is COc1cccc(C2=C(Cl)CC#CCC(CN3CCCC3)=C2)c1.
What is the InChIKey of 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine?
The InChIKey is PBKWRXDWJWLQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-23-18-9-6-8-17(14-18)19-13-16(7-2-3-10-20(19)21)15-22-11-4-5-12-22/h6,8-9,13-14H,4-5,7,10-12,15H2,1H3.
What are the key properties of 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine?
1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine has a molecular weight of 327.86 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(3-methoxyphenyl)cycloocta-1,3-dien-6-yn-1-yl]methyl]pyrrolidine is sourced from PubChem (CID 174011150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).