1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

C35H35ClN2O3 — CID 118672006

IUPAC1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1nc(OC)c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C35H35ClN2O3/c1-38(2)22-21-35(39,31-16-10-14-24-11-8-9-15-28(24)31)32(26-12-6-5-7-13-26)30-23-29(25-17-19-27(36)20-18-25)33(40-3)37-34(30)41-4/h5-20,23,32,39H,21-22H2,1-4H3
InChIKeyNVTDFXJXIBNPEQ-UHFFFAOYSA-N
MW567.13 g/mol
LogP7.54
Rot. Bonds10

About 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 118672006) has the molecular formula C35H35ClN2O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID118672006
Molecular FormulaC35H35ClN2O3
Molecular Weight567.13 g/mol
Exact Mass566.23
IUPAC Name1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1nc(OC)c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C35H35ClN2O3/c1-38(2)22-21-35(39,31-16-10-14-24-11-8-9-15-28(24)31)32(26-12-6-5-7-13-26)30-23-29(25-17-19-27(36)20-18-25)33(40-3)37-34(30)41-4/h5-20,23,32,39H,21-22H2,1-4H3
InChIKeyNVTDFXJXIBNPEQ-UHFFFAOYSA-N
XLogP7.54
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 118672006) is 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1nc(OC)c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is NVTDFXJXIBNPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O3/c1-38(2)22-21-35(39,31-16-10-14-24-11-8-9-15-28(24)31)32(26-12-6-5-7-13-26)30-23-29(25-17-19-27(36)20-18-25)33(40-3)37-34(30)41-4/h5-20,23,32,39H,21-22H2,1-4H3.
What are the key properties of 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 567.13 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2,6-dimethoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 118672006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).