ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate

C24H29NO6 — CID 143381953

IUPACethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate
SMILESCCOC(=O)CCN1CCCc2c(cc(OC)c(OCc3ccccc3)c2OC)C1=O
InChIInChI=1S/C24H29NO6/c1-4-30-21(26)12-14-25-13-8-11-18-19(24(25)27)15-20(28-2)23(22(18)29-3)31-16-17-9-6-5-7-10-17/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3
InChIKeyQSJUVDVHENSSHW-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.62
Rot. Bonds9

About ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate

ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate (PubChem CID 143381953) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate
PubChem CID143381953
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Nameethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate
SMILESCCOC(=O)CCN1CCCc2c(cc(OC)c(OCc3ccccc3)c2OC)C1=O
InChIInChI=1S/C24H29NO6/c1-4-30-21(26)12-14-25-13-8-11-18-19(24(25)27)15-20(28-2)23(22(18)29-3)31-16-17-9-6-5-7-10-17/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3
InChIKeyQSJUVDVHENSSHW-UHFFFAOYSA-N
XLogP3.62
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate with MolForge

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Related Compounds

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CID 177491538
ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
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3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
2,4-dimethoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 22046633
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
CID 91678087
2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 23574474
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol
CID 11135117
cyclobutyl-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]methanone
CID 56511756
(4-cyclopentylpiperazin-1-yl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate?
The IUPAC name of ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate (CID 143381953) is ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate is CCOC(=O)CCN1CCCc2c(cc(OC)c(OCc3ccccc3)c2OC)C1=O.
What is the InChIKey of ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate?
The InChIKey is QSJUVDVHENSSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-4-30-21(26)12-14-25-13-8-11-18-19(24(25)27)15-20(28-2)23(22(18)29-3)31-16-17-9-6-5-7-10-17/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3.
What are the key properties of ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate?
ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate has a molecular weight of 427.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate is sourced from PubChem (CID 143381953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).