N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide

C26H30ClNO3 — CID 68790542

IUPACN-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide
SMILESCC(C(=O)N[C@@H]1CC2(CCC2)Oc2ccc(Cl)cc21)c1cccc(OC2CCCC2)c1
InChIInChI=1S/C26H30ClNO3/c1-17(18-6-4-9-21(14-18)30-20-7-2-3-8-20)25(29)28-23-16-26(12-5-13-26)31-24-11-10-19(27)15-22(23)24/h4,6,9-11,14-15,17,20,23H,2-3,5,7-8,12-13,16H2,1H3,(H,28,29)/t17?,23-/m1/s1
InChIKeyHLQSMGNKYYWHDP-IRCUZVAFSA-N
MW439.98 g/mol
LogP6.33
Rot. Bonds5

About N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide

N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide (PubChem CID 68790542) has the molecular formula C26H30ClNO3 and a molecular weight of 439.98 g/mol. Its IUPAC name is N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide
PubChem CID68790542
Molecular FormulaC26H30ClNO3
Molecular Weight439.98 g/mol
Exact Mass439.19
IUPAC NameN-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide
SMILESCC(C(=O)N[C@@H]1CC2(CCC2)Oc2ccc(Cl)cc21)c1cccc(OC2CCCC2)c1
InChIInChI=1S/C26H30ClNO3/c1-17(18-6-4-9-21(14-18)30-20-7-2-3-8-20)25(29)28-23-16-26(12-5-13-26)31-24-11-10-19(27)15-22(23)24/h4,6,9-11,14-15,17,20,23H,2-3,5,7-8,12-13,16H2,1H3,(H,28,29)/t17?,23-/m1/s1
InChIKeyHLQSMGNKYYWHDP-IRCUZVAFSA-N
XLogP6.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.98
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide?
The IUPAC name of N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide (CID 68790542) is N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide.
What is the SMILES notation for N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide?
The canonical SMILES for N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide is CC(C(=O)N[C@@H]1CC2(CCC2)Oc2ccc(Cl)cc21)c1cccc(OC2CCCC2)c1.
What is the InChIKey of N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide?
The InChIKey is HLQSMGNKYYWHDP-IRCUZVAFSA-N. The full InChI is InChI=1S/C26H30ClNO3/c1-17(18-6-4-9-21(14-18)30-20-7-2-3-8-20)25(29)28-23-16-26(12-5-13-26)31-24-11-10-19(27)15-22(23)24/h4,6,9-11,14-15,17,20,23H,2-3,5,7-8,12-13,16H2,1H3,(H,28,29)/t17?,23-/m1/s1.
What are the key properties of N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide?
N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide has a molecular weight of 439.98 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-(3-cyclopentyloxyphenyl)propanamide is sourced from PubChem (CID 68790542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).