[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate

C41H36Cl2N2O5 — CID 159565701

IUPAC[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.COc1ccc(Cc2ccc(CO)nc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C21H18ClNO3.C20H18ClNO2/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;1-24-20-8-6-14(9-15-5-7-18(13-23)22-12-15)10-19(20)16-3-2-4-17(21)11-16/h3-9,11-13H,10H2,1-2H3;2-8,10-12,23H,9,13H2,1H3
InChIKeyMHEARSKWOGWWDS-UHFFFAOYSA-N
MW707.65 g/mol
LogP9.28
Rot. Bonds10

About [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate

[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate (PubChem CID 159565701) has the molecular formula C41H36Cl2N2O5 and a molecular weight of 707.65 g/mol. Its IUPAC name is [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate
PubChem CID159565701
Molecular FormulaC41H36Cl2N2O5
Molecular Weight707.65 g/mol
Exact Mass706.20
IUPAC Name[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.COc1ccc(Cc2ccc(CO)nc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C21H18ClNO3.C20H18ClNO2/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;1-24-20-8-6-14(9-15-5-7-18(13-23)22-12-15)10-19(20)16-3-2-4-17(21)11-16/h3-9,11-13H,10H2,1-2H3;2-8,10-12,23H,9,13H2,1H3
InChIKeyMHEARSKWOGWWDS-UHFFFAOYSA-N
XLogP9.28
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.65
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate (CID 159565701) is [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate is COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.COc1ccc(Cc2ccc(CO)nc2)cc1-c1cccc(Cl)c1.
What is the InChIKey of [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate?
The InChIKey is MHEARSKWOGWWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3.C20H18ClNO2/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;1-24-20-8-6-14(9-15-5-7-18(13-23)22-12-15)10-19(20)16-3-2-4-17(21)11-16/h3-9,11-13H,10H2,1-2H3;2-8,10-12,23H,9,13H2,1H3.
What are the key properties of [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate?
[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate has a molecular weight of 707.65 g/mol, XLogP of 9.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 159565701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).