but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine

C24H29NO7 — CID 67930193

IUPACbut-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCN1CCc2cc(OC)c(OC)cc2C(Oc2ccccc2)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H25NO3.C4H4O4/c1-4-21-11-10-15-12-18(22-2)19(23-3)13-17(15)20(14-21)24-16-8-6-5-7-9-16;5-3(6)1-2-4(7)8/h5-9,12-13,20H,4,10-11,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyATHNWODHOWZNEQ-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.41
Rot. Bonds7

About but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine

but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 67930193) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID67930193
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Namebut-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCN1CCc2cc(OC)c(OC)cc2C(Oc2ccccc2)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H25NO3.C4H4O4/c1-4-21-11-10-15-12-18(22-2)19(23-3)13-17(15)20(14-21)24-16-8-6-5-7-9-16;5-3(6)1-2-4(7)8/h5-9,12-13,20H,4,10-11,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyATHNWODHOWZNEQ-UHFFFAOYSA-N
XLogP3.41
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid
CID 14349089
3,5-dichloro-N-(7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
CID 19769428
bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate
CID 67930192
2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956831
N,N-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 44556371
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
(Z)-but-2-enedioate;7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 20838253
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(1R)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 102150725

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 67930193) is but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine is CCN1CCc2cc(OC)c(OC)cc2C(Oc2ccccc2)C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ATHNWODHOWZNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3.C4H4O4/c1-4-21-11-10-15-12-18(22-2)19(23-3)13-17(15)20(14-21)24-16-8-6-5-7-9-16;5-3(6)1-2-4(7)8/h5-9,12-13,20H,4,10-11,14H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine?
but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 443.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 67930193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).