4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid

C19H19NO5 — CID 18989988

IUPAC4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
SMILESCC1(C)COc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2OC1
InChIInChI=1S/C19H19NO5/c1-19(2)10-24-15-8-5-13(9-16(15)25-11-19)17(21)20-14-6-3-12(4-7-14)18(22)23/h3-9H,10-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHGDNBECPIRLUIV-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.43
Rot. Bonds3

About 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid

4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid (PubChem CID 18989988) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
PubChem CID18989988
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
SMILESCC1(C)COc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2OC1
InChIInChI=1S/C19H19NO5/c1-19(2)10-24-15-8-5-13(9-16(15)25-11-19)17(21)20-14-6-3-12(4-7-14)18(22)23/h3-9H,10-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHGDNBECPIRLUIV-UHFFFAOYSA-N
XLogP3.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604710
3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603915
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100606540
N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604958
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117376239
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100602846
N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604856

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid (CID 18989988) is 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid is CC1(C)COc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc2OC1.
What is the InChIKey of 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid?
The InChIKey is HGDNBECPIRLUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-19(2)10-24-15-8-5-13(9-16(15)25-11-19)17(21)20-14-6-3-12(4-7-14)18(22)23/h3-9H,10-11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid?
4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid is sourced from PubChem (CID 18989988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).