5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid

C28H25ClN2O6 — CID 25213965

IUPAC5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid
SMILESCCOCCn1c(COc2cccc(/C=C/C(=O)c3cc(Cl)cc(C(=O)O)c3O)c2)nc2ccccc21
InChIInChI=1S/C28H25ClN2O6/c1-2-36-13-12-31-24-9-4-3-8-23(24)30-26(31)17-37-20-7-5-6-18(14-20)10-11-25(32)21-15-19(29)16-22(27(21)33)28(34)35/h3-11,14-16,33H,2,12-13,17H2,1H3,(H,34,35)/b11-10+
InChIKeyNOULVCBYKKOGRB-ZHACJKMWSA-N
MW520.97 g/mol
LogP5.61
Rot. Bonds11

About 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid

5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid (PubChem CID 25213965) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid
PubChem CID25213965
Molecular FormulaC28H25ClN2O6
Molecular Weight520.97 g/mol
Exact Mass520.14
IUPAC Name5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid
SMILESCCOCCn1c(COc2cccc(/C=C/C(=O)c3cc(Cl)cc(C(=O)O)c3O)c2)nc2ccccc21
InChIInChI=1S/C28H25ClN2O6/c1-2-36-13-12-31-24-9-4-3-8-23(24)30-26(31)17-37-20-7-5-6-18(14-20)10-11-25(32)21-15-19(29)16-22(27(21)33)28(34)35/h3-11,14-16,33H,2,12-13,17H2,1H3,(H,34,35)/b11-10+
InChIKeyNOULVCBYKKOGRB-ZHACJKMWSA-N
XLogP5.61
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid (CID 25213965) is 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid is CCOCCn1c(COc2cccc(/C=C/C(=O)c3cc(Cl)cc(C(=O)O)c3O)c2)nc2ccccc21.
What is the InChIKey of 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid?
The InChIKey is NOULVCBYKKOGRB-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-2-36-13-12-31-24-9-4-3-8-23(24)30-26(31)17-37-20-7-5-6-18(14-20)10-11-25(32)21-15-19(29)16-22(27(21)33)28(34)35/h3-11,14-16,33H,2,12-13,17H2,1H3,(H,34,35)/b11-10+.
What are the key properties of 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid?
5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid has a molecular weight of 520.97 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(E)-3-[3-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]prop-2-enoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 25213965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).