[4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

C32H35Cl2NO5 — CID 130321963

IUPAC[4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCOc1cc(C#CCCCCCl)ccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C32H35Cl2NO5/c1-22-31(32(37)40-21-25-11-10-23(18-29(25)38-2)8-5-3-4-6-16-33)28(24-12-14-26(34)15-13-24)19-30(36)35(22)20-27-9-7-17-39-27/h10-15,18,27-28H,3-4,6-7,9,16-17,19-21H2,1-2H3/t27-,28?/m1/s1
InChIKeyBJKNFBIXOAUOMT-QXPUDEPPSA-N
MW584.54 g/mol
LogP6.62
Rot. Bonds10

About [4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

[4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 130321963) has the molecular formula C32H35Cl2NO5 and a molecular weight of 584.54 g/mol. Its IUPAC name is [4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name[4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID130321963
Molecular FormulaC32H35Cl2NO5
Molecular Weight584.54 g/mol
Exact Mass583.19
IUPAC Name[4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCOc1cc(C#CCCCCCl)ccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C32H35Cl2NO5/c1-22-31(32(37)40-21-25-11-10-23(18-29(25)38-2)8-5-3-4-6-16-33)28(24-12-14-26(34)15-13-24)19-30(36)35(22)20-27-9-7-17-39-27/h10-15,18,27-28H,3-4,6-7,9,16-17,19-21H2,1-2H3/t27-,28?/m1/s1
InChIKeyBJKNFBIXOAUOMT-QXPUDEPPSA-N
XLogP6.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 56.62
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of [4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 130321963) is [4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 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-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for [4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is COc1cc(C#CCCCCCl)ccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of [4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is BJKNFBIXOAUOMT-QXPUDEPPSA-N. The full InChI is InChI=1S/C32H35Cl2NO5/c1-22-31(32(37)40-21-25-11-10-23(18-29(25)38-2)8-5-3-4-6-16-33)28(24-12-14-26(34)15-13-24)19-30(36)35(22)20-27-9-7-17-39-27/h10-15,18,27-28H,3-4,6-7,9,16-17,19-21H2,1-2H3/t27-,28?/m1/s1.
What are the key properties of [4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?
[4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 584.54 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chlorohex-1-ynyl)-2-methoxyphenyl]methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 130321963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).