2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid

C26H23ClFN3O4 — CID 155004303

IUPAC2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid
SMILESC=C(/C(=C\C=C/Cl)c1nc2cc(OC)c(F)cc2[nH]1)c1ccc(C(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C26H23ClFN3O4/c1-15(17-8-7-16(12-19(17)26(33)34)25(32)31-10-3-4-11-31)18(6-5-9-27)24-29-21-13-20(28)23(35-2)14-22(21)30-24/h5-9,12-14H,1,3-4,10-11H2,2H3,(H,29,30)(H,33,34)/b9-5-,18-6+
InChIKeyUJGDNHPILJLSHA-SIJAZOHYSA-N
MW495.94 g/mol
LogP5.49
Rot. Bonds7

About 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid

2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid (PubChem CID 155004303) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid
PubChem CID155004303
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid
SMILESC=C(/C(=C\C=C/Cl)c1nc2cc(OC)c(F)cc2[nH]1)c1ccc(C(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C26H23ClFN3O4/c1-15(17-8-7-16(12-19(17)26(33)34)25(32)31-10-3-4-11-31)18(6-5-9-27)24-29-21-13-20(28)23(35-2)14-22(21)30-24/h5-9,12-14H,1,3-4,10-11H2,2H3,(H,29,30)(H,33,34)/b9-5-,18-6+
InChIKeyUJGDNHPILJLSHA-SIJAZOHYSA-N
XLogP5.49
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid?
The IUPAC name of 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid (CID 155004303) is 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid is C=C(/C(=C\C=C/Cl)c1nc2cc(OC)c(F)cc2[nH]1)c1ccc(C(=O)N2CCCC2)cc1C(=O)O.
What is the InChIKey of 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid?
The InChIKey is UJGDNHPILJLSHA-SIJAZOHYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c1-15(17-8-7-16(12-19(17)26(33)34)25(32)31-10-3-4-11-31)18(6-5-9-27)24-29-21-13-20(28)23(35-2)14-22(21)30-24/h5-9,12-14H,1,3-4,10-11H2,2H3,(H,29,30)(H,33,34)/b9-5-,18-6+.
What are the key properties of 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid?
2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid has a molecular weight of 495.94 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(pyrrolidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 155004303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).