2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid

C29H27NO7 — CID 142906332

IUPAC2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid
SMILESCOC(=O)c1cccc(N(CCC2=CCCOc3c(OCC(=O)O)cccc32)C(=O)c2ccccc2)c1
InChIInChI=1S/C29H27NO7/c1-35-29(34)22-10-5-12-23(18-22)30(28(33)21-8-3-2-4-9-21)16-15-20-11-7-17-36-27-24(20)13-6-14-25(27)37-19-26(31)32/h2-6,8-14,18H,7,15-17,19H2,1H3,(H,31,32)
InChIKeyZXHHELPICALFSQ-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.84
Rot. Bonds9

About 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid

2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid (PubChem CID 142906332) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid
PubChem CID142906332
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Name2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid
SMILESCOC(=O)c1cccc(N(CCC2=CCCOc3c(OCC(=O)O)cccc32)C(=O)c2ccccc2)c1
InChIInChI=1S/C29H27NO7/c1-35-29(34)22-10-5-12-23(18-22)30(28(33)21-8-3-2-4-9-21)16-15-20-11-7-17-36-27-24(20)13-6-14-25(27)37-19-26(31)32/h2-6,8-14,18H,7,15-17,19H2,1H3,(H,31,32)
InChIKeyZXHHELPICALFSQ-UHFFFAOYSA-N
XLogP4.84
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[4-[2-[N-benzoyl-4-(trifluoromethoxy)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602777
2-[[4-[2-(N-(4-nitrobenzoyl)anilino)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602833
2-[(4-oxo-2,3-dihydrochromen-8-yl)oxy]acetic acid
CID 18471063
2-[[4-[2-[N-(pyridine-2-carbonyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid
CID 58602771
methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate
CID 113061991
methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 58406511
2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid
CID 10250433
methyl 3-[acetyl-[2-[(4-fluorobenzoyl)amino]ethyl]amino]benzoate
CID 113061960
methyl 3-[acetyl-[2-[(2-methylbenzoyl)amino]ethyl]amino]benzoate
CID 113061955
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
methyl 3-[acetyl-[2-[(2-fluorobenzoyl)amino]ethyl]amino]benzoate
CID 113061958
methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate
CID 47092177

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid (CID 142906332) is 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid is COC(=O)c1cccc(N(CCC2=CCCOc3c(OCC(=O)O)cccc32)C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid?
The InChIKey is ZXHHELPICALFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO7/c1-35-29(34)22-10-5-12-23(18-22)30(28(33)21-8-3-2-4-9-21)16-15-20-11-7-17-36-27-24(20)13-6-14-25(27)37-19-26(31)32/h2-6,8-14,18H,7,15-17,19H2,1H3,(H,31,32).
What are the key properties of 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid?
2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid has a molecular weight of 501.54 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(N-benzoyl-3-methoxycarbonylanilino)ethyl]-2,3-dihydro-1-benzoxepin-9-yl]oxy]acetic acid is sourced from PubChem (CID 142906332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).