[2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium

C28H24Cl2NO5+ — CID 163674263

IUPAC[2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium
SMILES[NH3+]C(=C(COc1ccc2c(c1)Oc1cc(C(=O)O)ccc1CC2)C(=O)C1CC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H23Cl2NO5/c29-21-2-1-3-22(30)25(21)26(31)20(27(32)17-7-8-17)14-35-19-11-10-16-5-4-15-6-9-18(28(33)34)12-23(15)36-24(16)13-19/h1-3,6,9-13,17H,4-5,7-8,14,31H2,(H,33,34)/p+1
InChIKeyPRHYQHUWLLHOCM-UHFFFAOYSA-O
MW525.41 g/mol
LogP5.59
Rot. Bonds7

About [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium

[2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium (PubChem CID 163674263) has the molecular formula C28H24Cl2NO5+ and a molecular weight of 525.41 g/mol. Its IUPAC name is [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium.

Molecular Properties

Compound Name[2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium
PubChem CID163674263
Molecular FormulaC28H24Cl2NO5+
Molecular Weight525.41 g/mol
Exact Mass524.10
IUPAC Name[2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium
SMILES[NH3+]C(=C(COc1ccc2c(c1)Oc1cc(C(=O)O)ccc1CC2)C(=O)C1CC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H23Cl2NO5/c29-21-2-1-3-22(30)25(21)26(31)20(27(32)17-7-8-17)14-35-19-11-10-16-5-4-15-6-9-18(28(33)34)12-23(15)36-24(16)13-19/h1-3,6,9-13,17H,4-5,7-8,14,31H2,(H,33,34)/p+1
InChIKeyPRHYQHUWLLHOCM-UHFFFAOYSA-O
XLogP5.59
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 153200557
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide
CID 175637216
3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
CID 134215062
(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138701752
13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
CID 122491873
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
CID 134218284
8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
CID 134215065
2-(2,6-dichlorophenoxy)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 63567111
cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride
CID 70542145
3-[(2-chloro-6-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505698
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid
CID 134215048

Frequently Asked Questions

What is the IUPAC name of [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium?
The IUPAC name of [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium (CID 163674263) is [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium.
What is the SMILES notation for [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium?
The canonical SMILES for [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium is [NH3+]C(=C(COc1ccc2c(c1)Oc1cc(C(=O)O)ccc1CC2)C(=O)C1CC1)c1c(Cl)cccc1Cl.
What is the InChIKey of [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium?
The InChIKey is PRHYQHUWLLHOCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23Cl2NO5/c29-21-2-1-3-22(30)25(21)26(31)20(27(32)17-7-8-17)14-35-19-11-10-16-5-4-15-6-9-18(28(33)34)12-23(15)36-24(16)13-19/h1-3,6,9-13,17H,4-5,7-8,14,31H2,(H,33,34)/p+1.
What are the key properties of [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium?
[2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium has a molecular weight of 525.41 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium is sourced from PubChem (CID 163674263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).