(Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

C23H26ClNO6 — CID 67872433

IUPAC(Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc(COc2cccc3c2CC(Cl)N(C)CC3)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22ClNO2.C4H4O4/c1-21-11-10-15-4-3-5-18(17(15)12-19(21)20)23-13-14-6-8-16(22-2)9-7-14;5-3(6)1-2-4(7)8/h3-9,19H,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAQQJFBAMZUMDGX-BTJKTKAUSA-N
MW447.92 g/mol
LogP3.58
Rot. Bonds6

About (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

(Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 67872433) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID67872433
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name(Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc(COc2cccc3c2CC(Cl)N(C)CC3)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H22ClNO2.C4H4O4/c1-21-11-10-15-4-3-5-18(17(15)12-19(21)20)23-13-14-6-8-16(22-2)9-7-14;5-3(6)1-2-4(7)8/h3-9,19H,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAQQJFBAMZUMDGX-BTJKTKAUSA-N
XLogP3.58
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;5-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67872435
4-[3-[(4-methoxyphenyl)methoxy]phenyl]-4-oxobut-2-enoic acid
CID 54212138
8-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 102424590
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
CID 84686583
(1R)-6,7-dimethoxy-1-[[3-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-4-phenylmethoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 71531017
2-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
CID 68808496
1-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3-methylsulfanylprop-2-en-1-one
CID 141265886
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 86746099
1-[2-(2-cyclopropylethyl)-6-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71146282
4-[(4-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 175937035
4-[(4-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10543106

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 67872433) is (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc(COc2cccc3c2CC(Cl)N(C)CC3)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is AQQJFBAMZUMDGX-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H22ClNO2.C4H4O4/c1-21-11-10-15-4-3-5-18(17(15)12-19(21)20)23-13-14-6-8-16(22-2)9-7-14;5-3(6)1-2-4(7)8/h3-9,19H,10-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
(Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 447.92 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-chloro-6-[(4-methoxyphenyl)methoxy]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 67872433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).