(E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid

C25H22N2O3 — CID 10294289

IUPAC(E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C25H22N2O3/c28-25(29)10-9-22-8-6-20(17-27-13-12-26-18-27)16-24(22)30-14-11-19-5-7-21-3-1-2-4-23(21)15-19/h1-10,12-13,15-16,18H,11,14,17H2,(H,28,29)/b10-9+
InChIKeyIWLZOZCKKUEBQR-MDZDMXLPSA-N
MW398.46 g/mol
LogP4.80
Rot. Bonds8

About (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 10294289) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID10294289
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C25H22N2O3/c28-25(29)10-9-22-8-6-20(17-27-13-12-26-18-27)16-24(22)30-14-11-19-5-7-21-3-1-2-4-23(21)15-19/h1-10,12-13,15-16,18H,11,14,17H2,(H,28,29)/b10-9+
InChIKeyIWLZOZCKKUEBQR-MDZDMXLPSA-N
XLogP4.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.80
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

Acrylic acid derivative, 9
CID 10199656
Acrylic acid derivative, 11
CID 10200281
Acrylic acid derivative, 10
CID 10271818
Acrylic acid derivative, 3
CID 23016963
2H-1-Benzopyran-2-one, 5-(1H-imidazol-1-ylmethyl)-7-methoxy-
CID 11196148
2H-1-Benzopyran-2-one, 6-(1H-imidazol-1-ylmethyl)-
CID 11322098
7-(1H-Imidazol-1-ylmethyl)-2H-chromen-2-one
CID 11401873
1-[3-(2-naphthyloxy)propyl]-1H-imidazole oxalate
CID 2843775
4-(Imidazol-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 4966037
4-Imidazol-1-ylmethyl-2-(naphthalen-2-yloxy)-benzonitrile
CID 9862094
3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxymethyl]-benzoic acid
CID 11235737
3-[6-(2-Dimethylamino-1-imidazol-1-yl-butyl)-naphthalen-2-yloxy]-2,2-dimethyl-propionic acid
CID 11315814

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid (CID 10294289) is (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is IWLZOZCKKUEBQR-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-25(29)10-9-22-8-6-20(17-27-13-12-26-18-27)16-24(22)30-14-11-19-5-7-21-3-1-2-4-23(21)15-19/h1-10,12-13,15-16,18H,11,14,17H2,(H,28,29)/b10-9+.
What are the key properties of (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10294289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).