[4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium

C29H30ClNO3P+ — CID 57002191

IUPAC[4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium
SMILESCCCCC[P+](=O)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(Cl)cc4)ccc3OCC2)cc1
InChIInChI=1S/C29H29ClNO3P/c1-2-3-4-17-35(33)20-21-5-12-27(13-6-21)31-29(32)24-15-16-34-28-14-9-23(18-25(28)19-24)22-7-10-26(30)11-8-22/h5-14,18-19H,2-4,15-17,20H2,1H3/p+1
InChIKeyYOTWFHKPCPWFPJ-UHFFFAOYSA-O
MW506.99 g/mol
LogP8.33
Rot. Bonds9

About [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium

[4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium (PubChem CID 57002191) has the molecular formula C29H30ClNO3P+ and a molecular weight of 506.99 g/mol. Its IUPAC name is [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium.

Molecular Properties

Compound Name[4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium
PubChem CID57002191
Molecular FormulaC29H30ClNO3P+
Molecular Weight506.99 g/mol
Exact Mass506.16
IUPAC Name[4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium
SMILESCCCCC[P+](=O)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(Cl)cc4)ccc3OCC2)cc1
InChIInChI=1S/C29H29ClNO3P/c1-2-3-4-17-35(33)20-21-5-12-27(13-6-21)31-29(32)24-15-16-34-28-14-9-23(18-25(28)19-24)22-7-10-26(30)11-8-22/h5-14,18-19H,2-4,15-17,20H2,1H3/p+1
InChIKeyYOTWFHKPCPWFPJ-UHFFFAOYSA-O
XLogP8.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium with MolForge

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Related Compounds

7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472398
N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54111254
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472447
N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472529
N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472571
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 3013433
N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54385937
N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride
CID 22990217

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium?
The IUPAC name of [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium (CID 57002191) is [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium.
What is the SMILES notation for [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium?
The canonical SMILES for [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium is CCCCC[P+](=O)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(Cl)cc4)ccc3OCC2)cc1.
What is the InChIKey of [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium?
The InChIKey is YOTWFHKPCPWFPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29ClNO3P/c1-2-3-4-17-35(33)20-21-5-12-27(13-6-21)31-29(32)24-15-16-34-28-14-9-23(18-25(28)19-24)22-7-10-26(30)11-8-22/h5-14,18-19H,2-4,15-17,20H2,1H3/p+1.
What are the key properties of [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium?
[4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium has a molecular weight of 506.99 g/mol, XLogP of 8.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium is sourced from PubChem (CID 57002191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).