(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

C20H20N2O3 — CID 177248501

IUPAC(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2nc3ccccc3n2CCCO)c1
InChIInChI=1S/C20H20N2O3/c1-25-16-7-4-6-15(14-16)10-11-19(24)20-21-17-8-2-3-9-18(17)22(20)12-5-13-23/h2-4,6-11,14,23H,5,12-13H2,1H3/b11-10+
InChIKeyKFUIFYVJDLDMFA-ZHACJKMWSA-N
MW336.39 g/mol
LogP3.32
Rot. Bonds7

About (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 177248501) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID177248501
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2nc3ccccc3n2CCCO)c1
InChIInChI=1S/C20H20N2O3/c1-25-16-7-4-6-15(14-16)10-11-19(24)20-21-17-8-2-3-9-18(17)22(20)12-5-13-23/h2-4,6-11,14,23H,5,12-13H2,1H3/b11-10+
InChIKeyKFUIFYVJDLDMFA-ZHACJKMWSA-N
XLogP3.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.32
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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Related Compounds

(E)-1-(1-benzylbenzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248540
(E)-3-(4-methoxyphenyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 5469982
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 175670562
N-hydroxy-3-[3-[1-[2-(3-methoxyphenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 87855611
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
2-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethanol
CID 19242415
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
1-[1-(2-hydroxyethyl)benzimidazol-2-yl]ethanone
CID 12515570
(E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 177248548
(E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 177248551
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 6260079

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 177248501) is (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2nc3ccccc3n2CCCO)c1.
What is the InChIKey of (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is KFUIFYVJDLDMFA-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-16-7-4-6-15(14-16)10-11-19(24)20-21-17-8-2-3-9-18(17)22(20)12-5-13-23/h2-4,6-11,14,23H,5,12-13H2,1H3/b11-10+.
What are the key properties of (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 336.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 177248501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).