3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C23H25NO5 — CID 122439455

IUPAC3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCc1ccc(C2COc3cc(C(=O)O)ccc3CN2C(=O)C2CCOCC2)cc1
InChIInChI=1S/C23H25NO5/c1-15-2-4-16(5-3-15)20-14-29-21-12-18(23(26)27)6-7-19(21)13-24(20)22(25)17-8-10-28-11-9-17/h2-7,12,17,20H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyUTOKJSOTCPILLQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.58
Rot. Bonds3

About 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122439455) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122439455
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCc1ccc(C2COc3cc(C(=O)O)ccc3CN2C(=O)C2CCOCC2)cc1
InChIInChI=1S/C23H25NO5/c1-15-2-4-16(5-3-15)20-14-29-21-12-18(23(26)27)6-7-19(21)13-24(20)22(25)17-8-10-28-11-9-17/h2-7,12,17,20H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyUTOKJSOTCPILLQ-UHFFFAOYSA-N
XLogP3.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122439455) is 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is Cc1ccc(C2COc3cc(C(=O)O)ccc3CN2C(=O)C2CCOCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is UTOKJSOTCPILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15-2-4-16(5-3-15)20-14-29-21-12-18(23(26)27)6-7-19(21)13-24(20)22(25)17-8-10-28-11-9-17/h2-7,12,17,20H,8-11,13-14H2,1H3,(H,26,27).
What are the key properties of 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122439455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).