2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol

C31H33Cl2N3O4 — CID 146250589

IUPAC2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(CNCCO)ccc1-c1cccc(-c2cccc(-c3ccc(CNCCO)c(OC)n3)c2Cl)c1Cl
InChIInChI=1S/C31H33Cl2N3O4/c1-39-28-17-20(18-34-13-15-37)9-11-22(28)23-5-3-6-24(29(23)32)25-7-4-8-26(30(25)33)27-12-10-21(19-35-14-16-38)31(36-27)40-2/h3-12,17,34-35,37-38H,13-16,18-19H2,1-2H3
InChIKeyNSRVFXMYEKAKIE-UHFFFAOYSA-N
MW582.53 g/mol
LogP5.57
Rot. Bonds13

About 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol

2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol (PubChem CID 146250589) has the molecular formula C31H33Cl2N3O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol
PubChem CID146250589
Molecular FormulaC31H33Cl2N3O4
Molecular Weight582.53 g/mol
Exact Mass581.18
IUPAC Name2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(CNCCO)ccc1-c1cccc(-c2cccc(-c3ccc(CNCCO)c(OC)n3)c2Cl)c1Cl
InChIInChI=1S/C31H33Cl2N3O4/c1-39-28-17-20(18-34-13-15-37)9-11-22(28)23-5-3-6-24(29(23)32)25-7-4-8-26(30(25)33)27-12-10-21(19-35-14-16-38)31(36-27)40-2/h3-12,17,34-35,37-38H,13-16,18-19H2,1-2H3
InChIKeyNSRVFXMYEKAKIE-UHFFFAOYSA-N
XLogP5.57
TPSA95.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol (CID 146250589) is 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol is COc1cc(CNCCO)ccc1-c1cccc(-c2cccc(-c3ccc(CNCCO)c(OC)n3)c2Cl)c1Cl.
What is the InChIKey of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol?
The InChIKey is NSRVFXMYEKAKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4/c1-39-28-17-20(18-34-13-15-37)9-11-22(28)23-5-3-6-24(29(23)32)25-7-4-8-26(30(25)33)27-12-10-21(19-35-14-16-38)31(36-27)40-2/h3-12,17,34-35,37-38H,13-16,18-19H2,1-2H3.
What are the key properties of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol?
2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol has a molecular weight of 582.53 g/mol, XLogP of 5.57, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 146250589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).