[4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

C28H31Cl2NO5 — CID 130237933

IUPAC[4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(OCCCCl)cc2)[C@H](c2ccc(Cl)cc2)CC(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C28H31Cl2NO5/c1-19-27(28(33)36-18-20-5-11-23(12-6-20)34-15-3-13-29)25(21-7-9-22(30)10-8-21)16-26(32)31(19)17-24-4-2-14-35-24/h5-12,24-25H,2-4,13-18H2,1H3/t24-,25+/m1/s1
InChIKeyGOPRFRWWFCDFLQ-RPBOFIJWSA-N
MW532.46 g/mol
LogP5.86
Rot. Bonds10

About [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

[4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 130237933) has the molecular formula C28H31Cl2NO5 and a molecular weight of 532.46 g/mol. Its IUPAC name is [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name[4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID130237933
Molecular FormulaC28H31Cl2NO5
Molecular Weight532.46 g/mol
Exact Mass531.16
IUPAC Name[4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccc(OCCCCl)cc2)[C@H](c2ccc(Cl)cc2)CC(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C28H31Cl2NO5/c1-19-27(28(33)36-18-20-5-11-23(12-6-20)34-15-3-13-29)25(21-7-9-22(30)10-8-21)16-26(32)31(19)17-24-4-2-14-35-24/h5-12,24-25H,2-4,13-18H2,1H3/t24-,25+/m1/s1
InChIKeyGOPRFRWWFCDFLQ-RPBOFIJWSA-N
XLogP5.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 130237933) is [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCc2ccc(OCCCCl)cc2)[C@H](c2ccc(Cl)cc2)CC(=O)N1C[C@H]1CCCO1.
What is the InChIKey of [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is GOPRFRWWFCDFLQ-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H31Cl2NO5/c1-19-27(28(33)36-18-20-5-11-23(12-6-20)34-15-3-13-29)25(21-7-9-22(30)10-8-21)16-26(32)31(19)17-24-4-2-14-35-24/h5-12,24-25H,2-4,13-18H2,1H3/t24-,25+/m1/s1.
What are the key properties of [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
[4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 532.46 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloropropoxy)phenyl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 130237933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).