7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid

C18H16ClNO4 — CID 57431562

IUPAC7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
SMILESNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCCC3)cc1Cl
InChIInChI=1S/C18H16ClNO4/c19-15-9-10(4-5-13(15)17(20)21)12-7-11-3-1-2-6-24-16(11)14(8-12)18(22)23/h4-5,7-9H,1-3,6H2,(H2,20,21)(H,22,23)
InChIKeyPYNKHSXEEQZOTF-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.52
Rot. Bonds3

About 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid

7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid (PubChem CID 57431562) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid.

Molecular Properties

Compound Name7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
PubChem CID57431562
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
SMILESNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCCC3)cc1Cl
InChIInChI=1S/C18H16ClNO4/c19-15-9-10(4-5-13(15)17(20)21)12-7-11-3-1-2-6-24-16(11)14(8-12)18(22)23/h4-5,7-9H,1-3,6H2,(H2,20,21)(H,22,23)
InChIKeyPYNKHSXEEQZOTF-UHFFFAOYSA-N
XLogP3.52
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
The IUPAC name of 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid (CID 57431562) is 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid.
What is the SMILES notation for 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
The canonical SMILES for 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid is NC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCCC3)cc1Cl.
What is the InChIKey of 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
The InChIKey is PYNKHSXEEQZOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c19-15-9-10(4-5-13(15)17(20)21)12-7-11-3-1-2-6-24-16(11)14(8-12)18(22)23/h4-5,7-9H,1-3,6H2,(H2,20,21)(H,22,23).
What are the key properties of 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid has a molecular weight of 345.78 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-carbamoyl-3-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid is sourced from PubChem (CID 57431562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).