(E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid

C14H16N2O3 — CID 84638120

IUPAC(E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCOc1cccc2nc(/C=C/C(=O)O)n(C(C)C)c12
InChIInChI=1S/C14H16N2O3/c1-9(2)16-12(7-8-13(17)18)15-10-5-4-6-11(19-3)14(10)16/h4-9H,1-3H3,(H,17,18)/b8-7+
InChIKeyMFVMJKWHMSYERF-BQYQJAHWSA-N
MW260.29 g/mol
LogP2.72
Rot. Bonds4

About (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid

(E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84638120) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID84638120
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCOc1cccc2nc(/C=C/C(=O)O)n(C(C)C)c12
InChIInChI=1S/C14H16N2O3/c1-9(2)16-12(7-8-13(17)18)15-10-5-4-6-11(19-3)14(10)16/h4-9H,1-3H3,(H,17,18)/b8-7+
InChIKeyMFVMJKWHMSYERF-BQYQJAHWSA-N
XLogP2.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84631284
(E)-3-(5-tert-butyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84643656
(E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
CID 82269408
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
2-(2-methoxyethyl)-4-[4-[4-[(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid
CID 23549306
(2,3-dimethoxyphenyl)-(1-propan-2-ylbenzimidazol-2-yl)methanone
CID 842421
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
2-(2-chloro-7-methoxybenzimidazol-1-yl)acetic acid
CID 84800608
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84637191

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid (CID 84638120) is (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is COc1cccc2nc(/C=C/C(=O)O)n(C(C)C)c12.
What is the InChIKey of (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is MFVMJKWHMSYERF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(2)16-12(7-8-13(17)18)15-10-5-4-6-11(19-3)14(10)16/h4-9H,1-3H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84638120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).