(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C29H24N2O4 — CID 39885613

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(=C/c2cccc3ccccc23)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C29H24N2O4/c1-33-25-16-20(17-26(34-2)28(25)35-3)27(32)22(29-30-23-13-6-7-14-24(23)31-29)15-19-11-8-10-18-9-4-5-12-21(18)19/h4-17H,1-3H3,(H,30,31)/b22-15-
InChIKeyWMJVZPLHUCSLJM-JCMHNJIXSA-N
MW464.52 g/mol
LogP6.17
Rot. Bonds7

About (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 39885613) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID39885613
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(=C/c2cccc3ccccc23)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C29H24N2O4/c1-33-25-16-20(17-26(34-2)28(25)35-3)27(32)22(29-30-23-13-6-7-14-24(23)31-29)15-19-11-8-10-18-9-4-5-12-21(18)19/h4-17H,1-3H3,(H,30,31)/b22-15-
InChIKeyWMJVZPLHUCSLJM-JCMHNJIXSA-N
XLogP6.17
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 39885613) is (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C(=C/c2cccc3ccccc23)c2nc3ccccc3[nH]2)cc(OC)c1OC.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WMJVZPLHUCSLJM-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-33-25-16-20(17-26(34-2)28(25)35-3)27(32)22(29-30-23-13-6-7-14-24(23)31-29)15-19-11-8-10-18-9-4-5-12-21(18)19/h4-17H,1-3H3,(H,30,31)/b22-15-.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 464.52 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 39885613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).