(Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine

C26H31NO4 — CID 20838299

IUPAC(Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine
SMILESCNCC/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-GOALDZADSA-N
MW421.54 g/mol
LogP4.71
Rot. Bonds7

About (Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine

(Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine (PubChem CID 20838299) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine
PubChem CID20838299
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine
SMILESCNCC/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-GOALDZADSA-N
XLogP4.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.71
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine (CID 20838299) is (Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine is CNCC/C=C(/c1ccccc1)c1ccc2c(c1)CCCCC2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine?
The InChIKey is HDYLAGQNSVZAMA-GOALDZADSA-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)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine?
(Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine has a molecular weight of 421.54 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(Z)-N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-en-1-amine is sourced from PubChem (CID 20838299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).