(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium

C26H31NO4 — CID 6434448

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium
SMILESC[NH2+]CC/C=C(\c1ccccc1)c1ccc2c(c1)CCCCC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C22H27N.C4H4O4/c1-23-16-8-13-22(19-10-5-3-6-11-19)21-15-14-18-9-4-2-7-12-20(18)17-21;5-3(6)1-2-4(7)8/h3,5-6,10-11,13-15,17,23H,2,4,7-9,12,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b22-13+;2-1-
InChIKeyHDYLAGQNSVZAMA-KEFQLBTNSA-N
MW421.54 g/mol
LogP2.35
Rot. Bonds7

About (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium

(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium (PubChem CID 6434448) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium
PubChem CID6434448
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium
SMILESC[NH2+]CC/C=C(\c1ccccc1)c1ccc2c(c1)CCCCC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C22H27N.C4H4O4/c1-23-16-8-13-22(19-10-5-3-6-11-19)21-15-14-18-9-4-2-7-12-20(18)17-21;5-3(6)1-2-4(7)8/h3,5-6,10-11,13-15,17,23H,2,4,7-9,12,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b22-13+;2-1-
InChIKeyHDYLAGQNSVZAMA-KEFQLBTNSA-N
XLogP2.35
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802205
CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249
3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
Dibenzo(b,e)selenepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, maleate (1:1)
CID 6433877
3-Buten-1-amine, N,N-dimethyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6434406
Allylamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-, maleate
CID 6434527
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
1-Naphthalenemethanamine, 1,2,3,4-tetrahydro-8-ethyl-N-(2-phenylethyl)-, (Z)-2-butenedioate
CID 6435686
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N-methyl-, (Z)-2-butenedioate (1:1)
CID 6445881
2-Cyclohexen-1-amine, 5,5-diphenyl-N-methyl-, maleate
CID 6446304
2-Cyclohexen-1-amine, 4,4-diphenyl-N-methyl-, maleate
CID 6446307

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium (CID 6434448) is (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium is C[NH2+]CC/C=C(\c1ccccc1)c1ccc2c(c1)CCCCC2.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium?
The InChIKey is HDYLAGQNSVZAMA-KEFQLBTNSA-N. The full InChI is InChI=1S/C22H27N.C4H4O4/c1-23-16-8-13-22(19-10-5-3-6-11-19)21-15-14-18-9-4-2-7-12-20(18)17-21;5-3(6)1-2-4(7)8/h3,5-6,10-11,13-15,17,23H,2,4,7-9,12,16H2,1H3;1-2H,(H,5,6)(H,7,8)/b22-13+;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium?
(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium has a molecular weight of 421.54 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium is sourced from PubChem (CID 6434448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).