(1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one

C23H27NO4 — CID 16757310

IUPAC(1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one
SMILESC/C=C1\C(=O)N(Cc2ccc(OC)cc2)CCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H27NO4/c1-5-19-20-14-22(28-4)21(27-3)13-17(20)7-6-12-24(23(19)25)15-16-8-10-18(26-2)11-9-16/h5,8-11,13-14H,6-7,12,15H2,1-4H3/b19-5-
InChIKeyNLYGPWWWDAMMOB-IPKBDRFQSA-N
MW381.47 g/mol
LogP4.09
Rot. Bonds5

About (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one

(1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one (PubChem CID 16757310) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one.

Molecular Properties

Compound Name(1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one
PubChem CID16757310
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one
SMILESC/C=C1\C(=O)N(Cc2ccc(OC)cc2)CCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H27NO4/c1-5-19-20-14-22(28-4)21(27-3)13-17(20)7-6-12-24(23(19)25)15-16-8-10-18(26-2)11-9-16/h5,8-11,13-14H,6-7,12,15H2,1-4H3/b19-5-
InChIKeyNLYGPWWWDAMMOB-IPKBDRFQSA-N
XLogP4.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 59138906
(5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one
CID 122365680
1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde
CID 59216387
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336787
4-[(7,8-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-N-hydroxybenzamide
CID 156889603
8-methoxy-2-prop-2-enyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 22904998
6,7-dimethoxy-4-[(4-methoxyphenyl)methyl]-1,2-dihydronaphthalene
CID 58612274
6-bromo-2-[(4-methoxyphenyl)methyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 174354616
N-hydroxy-4-[(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889610
4-acetyl-5-methoxy-1-[(4-methoxyphenyl)methyl]-2,3-dihydropyridin-6-one
CID 59531989
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
N-(4-methoxyphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 25482305

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one?
The IUPAC name of (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one (CID 16757310) is (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one.
What is the SMILES notation for (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one?
The canonical SMILES for (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one is C/C=C1\C(=O)N(Cc2ccc(OC)cc2)CCCc2cc(OC)c(OC)cc21.
What is the InChIKey of (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one?
The InChIKey is NLYGPWWWDAMMOB-IPKBDRFQSA-N. The full InChI is InChI=1S/C23H27NO4/c1-5-19-20-14-22(28-4)21(27-3)13-17(20)7-6-12-24(23(19)25)15-16-8-10-18(26-2)11-9-16/h5,8-11,13-14H,6-7,12,15H2,1-4H3/b19-5-.
What are the key properties of (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one?
(1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one has a molecular weight of 381.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-ethylidene-8,9-dimethoxy-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-3-benzazocin-2-one is sourced from PubChem (CID 16757310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).