1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid

C28H27ClN2O3 — CID 174363504

IUPAC1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid
SMILESCCCCCl.O=Cc1cncn1Cc1ccc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C24H18N2O3.C4H9Cl/c27-15-23-13-25-16-26(23)14-17-7-9-18(10-8-17)19-3-1-4-20(11-19)21-5-2-6-22(12-21)24(28)29;1-2-3-4-5/h1-13,15-16H,14H2,(H,28,29);2-4H2,1H3
InChIKeyDYCYXKSZPVVPLJ-UHFFFAOYSA-N
MW474.99 g/mol
LogP6.80
Rot. Bonds8

About 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid

1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid (PubChem CID 174363504) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid
PubChem CID174363504
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Name1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid
SMILESCCCCCl.O=Cc1cncn1Cc1ccc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C24H18N2O3.C4H9Cl/c27-15-23-13-25-16-26(23)14-17-7-9-18(10-8-17)19-3-1-4-20(11-19)21-5-2-6-22(12-21)24(28)29;1-2-3-4-5/h1-13,15-16H,14H2,(H,28,29);2-4H2,1H3
InChIKeyDYCYXKSZPVVPLJ-UHFFFAOYSA-N
XLogP6.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid?
The IUPAC name of 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid (CID 174363504) is 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid?
The canonical SMILES for 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid is CCCCCl.O=Cc1cncn1Cc1ccc(-c2cccc(-c3cccc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid?
The InChIKey is DYCYXKSZPVVPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3.C4H9Cl/c27-15-23-13-25-16-26(23)14-17-7-9-18(10-8-17)19-3-1-4-20(11-19)21-5-2-6-22(12-21)24(28)29;1-2-3-4-5/h1-13,15-16H,14H2,(H,28,29);2-4H2,1H3.
What are the key properties of 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid?
1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid has a molecular weight of 474.99 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutane;3-[3-[4-[(5-formylimidazol-1-yl)methyl]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 174363504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).