7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid

C19H18ClNO4 — CID 57431561

IUPAC7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCCC3)cc1Cl
InChIInChI=1S/C19H18ClNO4/c1-21-18(22)14-6-5-11(10-16(14)20)13-8-12-4-2-3-7-25-17(12)15(9-13)19(23)24/h5-6,8-10H,2-4,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyORZFZMIHEFHTSF-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.78
Rot. Bonds3

About 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid

7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid (PubChem CID 57431561) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid.

Molecular Properties

Compound Name7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
PubChem CID57431561
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCCC3)cc1Cl
InChIInChI=1S/C19H18ClNO4/c1-21-18(22)14-6-5-11(10-16(14)20)13-8-12-4-2-3-7-25-17(12)15(9-13)19(23)24/h5-6,8-10H,2-4,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyORZFZMIHEFHTSF-UHFFFAOYSA-N
XLogP3.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
The IUPAC name of 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid (CID 57431561) is 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid.
What is the SMILES notation for 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
The canonical SMILES for 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid is CNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCCC3)cc1Cl.
What is the InChIKey of 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
The InChIKey is ORZFZMIHEFHTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-21-18(22)14-6-5-11(10-16(14)20)13-8-12-4-2-3-7-25-17(12)15(9-13)19(23)24/h5-6,8-10H,2-4,7H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid?
7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid has a molecular weight of 359.81 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylic acid is sourced from PubChem (CID 57431561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).