(E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid

C17H14N2O3 — CID 58740567

IUPAC(E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H14N2O3/c20-17(21)9-8-12-4-3-5-13(10-12)22-11-16-18-14-6-1-2-7-15(14)19-16/h1-10H,11H2,(H,18,19)(H,20,21)/b9-8+
InChIKeyNGAFNBARVWDTDD-CMDGGOBGSA-N
MW294.31 g/mol
LogP3.24
Rot. Bonds5

About (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 58740567) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID58740567
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H14N2O3/c20-17(21)9-8-12-4-3-5-13(10-12)22-11-16-18-14-6-1-2-7-15(14)19-16/h1-10H,11H2,(H,18,19)(H,20,21)/b9-8+
InChIKeyNGAFNBARVWDTDD-CMDGGOBGSA-N
XLogP3.24
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one
CID 175678296
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
(E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 29018302
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]prop-2-enoic acid
CID 25018090
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
(Z)-3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97301415
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 58740567) is (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is NGAFNBARVWDTDD-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-17(21)9-8-12-4-3-5-13(10-12)22-11-16-18-14-6-1-2-7-15(14)19-16/h1-10H,11H2,(H,18,19)(H,20,21)/b9-8+.
What are the key properties of (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 58740567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).