N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate

C27H31ClNO3- — CID 143828405

IUPACN-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate
SMILESCc1cccc(CC/C([O-])=N/C2CC3(CCC3)Oc3ccc(Cl)cc32)c1OC1CCCC1
InChIInChI=1S/C27H32ClNO3/c1-18-6-4-7-19(26(18)31-21-8-2-3-9-21)10-13-25(30)29-23-17-27(14-5-15-27)32-24-12-11-20(28)16-22(23)24/h4,6-7,11-12,16,21,23H,2-3,5,8-10,13-15,17H2,1H3,(H,29,30)/p-1
InChIKeyXYBZKQHMGIIFAF-UHFFFAOYSA-M
MW453.00 g/mol
LogP6.11
Rot. Bonds6

About N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate

N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate (PubChem CID 143828405) has the molecular formula C27H31ClNO3- and a molecular weight of 453.00 g/mol. Its IUPAC name is N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate.

Molecular Properties

Compound NameN-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate
PubChem CID143828405
Molecular FormulaC27H31ClNO3-
Molecular Weight453.00 g/mol
Exact Mass452.20
IUPAC NameN-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate
SMILESCc1cccc(CC/C([O-])=N/C2CC3(CCC3)Oc3ccc(Cl)cc32)c1OC1CCCC1
InChIInChI=1S/C27H32ClNO3/c1-18-6-4-7-19(26(18)31-21-8-2-3-9-21)10-13-25(30)29-23-17-27(14-5-15-27)32-24-12-11-20(28)16-22(23)24/h4,6-7,11-12,16,21,23H,2-3,5,8-10,13-15,17H2,1H3,(H,29,30)/p-1
InChIKeyXYBZKQHMGIIFAF-UHFFFAOYSA-M
XLogP6.11
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.00
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanamide
CID 74930646
N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(2-cyclopentyloxyphenyl)propanamide
CID 68790910
N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide
CID 68790542
(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-ol
CID 104949252
N-methyl-1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]methanamine
CID 115952194
6-chloro-1',1'-dimethylspiro[3,4-dihydrochromene-2,4'-cyclohexane]-4-ol
CID 114714557
6-chloro-N-[4-(3-chloro-4-methoxyphenyl)but-1-en-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
CID 143828432
6-chloro-4'-ethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114714399
6-chloro-3',3'-dimethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 114709074
6-chloro-3'-cyclopropylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114714494
2-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]ethanamine
CID 115957697
1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]propan-2-amine
CID 115958121

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate?
The IUPAC name of N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate (CID 143828405) is N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate.
What is the SMILES notation for N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate?
The canonical SMILES for N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate is Cc1cccc(CC/C([O-])=N/C2CC3(CCC3)Oc3ccc(Cl)cc32)c1OC1CCCC1.
What is the InChIKey of N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate?
The InChIKey is XYBZKQHMGIIFAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32ClNO3/c1-18-6-4-7-19(26(18)31-21-8-2-3-9-21)10-13-25(30)29-23-17-27(14-5-15-27)32-24-12-11-20(28)16-22(23)24/h4,6-7,11-12,16,21,23H,2-3,5,8-10,13-15,17H2,1H3,(H,29,30)/p-1.
What are the key properties of N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate?
N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate has a molecular weight of 453.00 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)-3-(2-cyclopentyloxy-3-methylphenyl)propanimidate is sourced from PubChem (CID 143828405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).