[7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol

C34H30ClN3O2 — CID 142388883

IUPAC[7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol
SMILESC=Cc1cnc(C(=C)Nc2cccc(-c3cccc(-c4nc5cc(CO)cc(Cl)c5o4)c3C)c2C)c(/C=C\C)c1
InChIInChI=1S/C34H30ClN3O2/c1-6-10-25-15-23(7-2)18-36-32(25)22(5)37-30-14-9-12-27(21(30)4)26-11-8-13-28(20(26)3)34-38-31-17-24(19-39)16-29(35)33(31)40-34/h6-18,37,39H,2,5,19H2,1,3-4H3/b10-6-
InChIKeyQTWBXYGQBPWMSD-POHAHGRESA-N
MW548.09 g/mol
LogP9.08
Rot. Bonds8

About [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol

[7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol (PubChem CID 142388883) has the molecular formula C34H30ClN3O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol
PubChem CID142388883
Molecular FormulaC34H30ClN3O2
Molecular Weight548.09 g/mol
Exact Mass547.20
IUPAC Name[7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol
SMILESC=Cc1cnc(C(=C)Nc2cccc(-c3cccc(-c4nc5cc(CO)cc(Cl)c5o4)c3C)c2C)c(/C=C\C)c1
InChIInChI=1S/C34H30ClN3O2/c1-6-10-25-15-23(7-2)18-36-32(25)22(5)37-30-14-9-12-27(21(30)4)26-11-8-13-28(20(26)3)34-38-31-17-24(19-39)16-29(35)33(31)40-34/h6-18,37,39H,2,5,19H2,1,3-4H3/b10-6-
InChIKeyQTWBXYGQBPWMSD-POHAHGRESA-N
XLogP9.08
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol?
The IUPAC name of [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol (CID 142388883) is [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol.
What is the SMILES notation for [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol?
The canonical SMILES for [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol is C=Cc1cnc(C(=C)Nc2cccc(-c3cccc(-c4nc5cc(CO)cc(Cl)c5o4)c3C)c2C)c(/C=C\C)c1.
What is the InChIKey of [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol?
The InChIKey is QTWBXYGQBPWMSD-POHAHGRESA-N. The full InChI is InChI=1S/C34H30ClN3O2/c1-6-10-25-15-23(7-2)18-36-32(25)22(5)37-30-14-9-12-27(21(30)4)26-11-8-13-28(20(26)3)34-38-31-17-24(19-39)16-29(35)33(31)40-34/h6-18,37,39H,2,5,19H2,1,3-4H3/b10-6-.
What are the key properties of [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol?
[7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol has a molecular weight of 548.09 g/mol, XLogP of 9.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-2-[3-[3-[1-[5-ethenyl-3-[(Z)-prop-1-enyl]-2-pyridinyl]ethenylamino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methanol is sourced from PubChem (CID 142388883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).