8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid

C25H29NO5 — CID 86595575

IUPAC8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCCN3C=O)cc1
InChIInChI=1S/C25H29NO5/c1-2-3-13-30-14-15-31-23-9-6-19(7-10-23)20-8-11-24-22(16-20)17-21(25(28)29)5-4-12-26(24)18-27/h6-11,16-18H,2-5,12-15H2,1H3,(H,28,29)
InChIKeyVKWIIGZHKXBADY-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.77
Rot. Bonds10

About 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid

8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid (PubChem CID 86595575) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid.

Molecular Properties

Compound Name8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
PubChem CID86595575
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCCN3C=O)cc1
InChIInChI=1S/C25H29NO5/c1-2-3-13-30-14-15-31-23-9-6-19(7-10-23)20-8-11-24-22(16-20)17-21(25(28)29)5-4-12-26(24)18-27/h6-11,16-18H,2-5,12-15H2,1H3,(H,28,29)
InChIKeyVKWIIGZHKXBADY-UHFFFAOYSA-N
XLogP4.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22328914
(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 160922466
(5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid
CID 87830754
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329260
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329110
methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate
CID 168797443
(5E)-5-acetyl-8-[4-(2-butoxyethoxy)phenyl]-3,4-dihydro-2H-1-benzazocine-1-carbaldehyde;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-9-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4-dihydro-2H-1-benzazocin-5-yl]ethanone;1-[10-[4-(2-butoxyethoxy)phenyl]-1-propyl-3,4,5,6-tetrahydro-2H-1-benzazocin-7-yl]ethanone;(6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylic acid
CID 159089094
ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
CID 86606626

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid (CID 86595575) is 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid.
What is the SMILES notation for 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The canonical SMILES for 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCCN3C=O)cc1.
What is the InChIKey of 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The InChIKey is VKWIIGZHKXBADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-2-3-13-30-14-15-31-23-9-6-19(7-10-23)20-8-11-24-22(16-20)17-21(25(28)29)5-4-12-26(24)18-27/h6-11,16-18H,2-5,12-15H2,1H3,(H,28,29).
What are the key properties of 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid has a molecular weight of 423.51 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid is sourced from PubChem (CID 86595575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).