2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid

C25H22Cl2N2O5 — CID 174291863

IUPAC2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C1CCCCC(=O)N1Cc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C25H22Cl2N2O5/c26-15-9-11-19(27)18(13-15)22-12-10-16(34-22)14-29-21(7-3-4-8-23(29)30)24(31)28-20-6-2-1-5-17(20)25(32)33/h1-2,5-6,9-13,21H,3-4,7-8,14H2,(H,28,31)(H,32,33)
InChIKeyAEQOLQSTNUUVCJ-UHFFFAOYSA-N
MW501.37 g/mol
LogP5.86
Rot. Bonds6

About 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid

2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid (PubChem CID 174291863) has the molecular formula C25H22Cl2N2O5 and a molecular weight of 501.37 g/mol. Its IUPAC name is 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid
PubChem CID174291863
Molecular FormulaC25H22Cl2N2O5
Molecular Weight501.37 g/mol
Exact Mass500.09
IUPAC Name2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C1CCCCC(=O)N1Cc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C25H22Cl2N2O5/c26-15-9-11-19(27)18(13-15)22-12-10-16(34-22)14-29-21(7-3-4-8-23(29)30)24(31)28-20-6-2-1-5-17(20)25(32)33/h1-2,5-6,9-13,21H,3-4,7-8,14H2,(H,28,31)(H,32,33)
InChIKeyAEQOLQSTNUUVCJ-UHFFFAOYSA-N
XLogP5.86
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid (CID 174291863) is 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)C1CCCCC(=O)N1Cc1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid?
The InChIKey is AEQOLQSTNUUVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O5/c26-15-9-11-19(27)18(13-15)22-12-10-16(34-22)14-29-21(7-3-4-8-23(29)30)24(31)28-20-6-2-1-5-17(20)25(32)33/h1-2,5-6,9-13,21H,3-4,7-8,14H2,(H,28,31)(H,32,33).
What are the key properties of 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid?
2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid has a molecular weight of 501.37 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-7-oxoazepane-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 174291863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).