3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one

C29H25Cl2N3O4 — CID 154688608

IUPAC3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCC=C(n2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C29H25Cl2N3O4/c1-38-28-15-27(36)22(26(35)11-9-18-8-10-20(30)14-23(18)31)13-19(28)16-33-12-4-5-21(17-33)34-25-7-3-2-6-24(25)32-29(34)37/h2-3,5-11,13-15,36H,4,12,16-17H2,1H3,(H,32,37)/b11-9+
InChIKeyIOPJJTLOUHPZLE-PKNBQFBNSA-N
MW550.44 g/mol
LogP5.99
Rot. Bonds7

About 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one

3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one (PubChem CID 154688608) has the molecular formula C29H25Cl2N3O4 and a molecular weight of 550.44 g/mol. Its IUPAC name is 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one
PubChem CID154688608
Molecular FormulaC29H25Cl2N3O4
Molecular Weight550.44 g/mol
Exact Mass549.12
IUPAC Name3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCC=C(n2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C29H25Cl2N3O4/c1-38-28-15-27(36)22(26(35)11-9-18-8-10-20(30)14-23(18)31)13-19(28)16-33-12-4-5-21(17-33)34-25-7-3-2-6-24(25)32-29(34)37/h2-3,5-11,13-15,36H,4,12,16-17H2,1H3,(H,32,37)/b11-9+
InChIKeyIOPJJTLOUHPZLE-PKNBQFBNSA-N
XLogP5.99
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 44600770
(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 44598993
(E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 44599167
(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 168891145
1-(2,4-dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54371850
(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 46859145
(E)-3-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268812
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 3919613
(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 44600925
2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide
CID 52920956

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one (CID 154688608) is 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one is COc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCC=C(n2c(=O)[nH]c3ccccc32)C1.
What is the InChIKey of 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one?
The InChIKey is IOPJJTLOUHPZLE-PKNBQFBNSA-N. The full InChI is InChI=1S/C29H25Cl2N3O4/c1-38-28-15-27(36)22(26(35)11-9-18-8-10-20(30)14-23(18)31)13-19(28)16-33-12-4-5-21(17-33)34-25-7-3-2-6-24(25)32-29(34)37/h2-3,5-11,13-15,36H,4,12,16-17H2,1H3,(H,32,37)/b11-9+.
What are the key properties of 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one?
3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one has a molecular weight of 550.44 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxy-2-methoxyphenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 154688608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).