6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane

C26H40ClNO2 — CID 143498134

IUPAC6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane
SMILESC=C(C)N1CCCC2(CC1)CC(=O)c1cc(Cl)ccc1O2.CC.CC1CCCCC1
InChIInChI=1S/C17H20ClNO2.C7H14.C2H6/c1-12(2)19-8-3-6-17(7-9-19)11-15(20)14-10-13(18)4-5-16(14)21-17;1-7-5-3-2-4-6-7;1-2/h4-5,10H,1,3,6-9,11H2,2H3;7H,2-6H2,1H3;1-2H3
InChIKeyWSEZMDYOKOQVQH-UHFFFAOYSA-N
MW434.06 g/mol
LogP7.68
Rot. Bonds1

About 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane

6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane (PubChem CID 143498134) has the molecular formula C26H40ClNO2 and a molecular weight of 434.06 g/mol. Its IUPAC name is 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane.

Molecular Properties

Compound Name6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane
PubChem CID143498134
Molecular FormulaC26H40ClNO2
Molecular Weight434.06 g/mol
Exact Mass433.27
IUPAC Name6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane
SMILESC=C(C)N1CCCC2(CC1)CC(=O)c1cc(Cl)ccc1O2.CC.CC1CCCCC1
InChIInChI=1S/C17H20ClNO2.C7H14.C2H6/c1-12(2)19-8-3-6-17(7-9-19)11-15(20)14-10-13(18)4-5-16(14)21-17;1-7-5-3-2-4-6-7;1-2/h4-5,10H,1,3,6-9,11H2,2H3;7H,2-6H2,1H3;1-2H3
InChIKeyWSEZMDYOKOQVQH-UHFFFAOYSA-N
XLogP7.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.06
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3'-methylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114672944
1'-(2-bromopropanoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758290
1'-(adamantane-1-carbonyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735105
4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114672988
N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781778
butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735122
6-chloro-4-oxo-N-propylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 23641501
5-[2-(6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 44770169
6-chloro-1',2'-dimethylspiro[3H-chromene-2,4'-pyrrolidine]-4-one
CID 114673017
6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114672712
1'-(2-bromobenzoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758307
6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735063

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane?
The IUPAC name of 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane (CID 143498134) is 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane.
What is the SMILES notation for 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane?
The canonical SMILES for 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane is C=C(C)N1CCCC2(CC1)CC(=O)c1cc(Cl)ccc1O2.CC.CC1CCCCC1.
What is the InChIKey of 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane?
The InChIKey is WSEZMDYOKOQVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2.C7H14.C2H6/c1-12(2)19-8-3-6-17(7-9-19)11-15(20)14-10-13(18)4-5-16(14)21-17;1-7-5-3-2-4-6-7;1-2/h4-5,10H,1,3,6-9,11H2,2H3;7H,2-6H2,1H3;1-2H3.
What are the key properties of 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane?
6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane has a molecular weight of 434.06 g/mol, XLogP of 7.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane is sourced from PubChem (CID 143498134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).