(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol

C22H25NO5 — CID 6444797

IUPAC(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol
SMILESCC(O)CN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21NO.C4H4O4/c1-14(20)11-19-12-17-8-4-2-6-15(17)10-16-7-3-5-9-18(16)13-19;5-3(6)1-2-4(7)8/h2-9,14,20H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXLEYFMYMRQNWEL-BTJKTKAUSA-N
MW383.44 g/mol
LogP2.69
Rot. Bonds4

About (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol

(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol (PubChem CID 6444797) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol
PubChem CID6444797
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol
SMILESCC(O)CN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21NO.C4H4O4/c1-14(20)11-19-12-17-8-4-2-6-15(17)10-16-7-3-5-9-18(16)13-19;5-3(6)1-2-4(7)8/h2-9,14,20H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXLEYFMYMRQNWEL-BTJKTKAUSA-N
XLogP2.69
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol (CID 6444797) is (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol is CC(O)CN1Cc2ccccc2Cc2ccccc2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol?
The InChIKey is XLEYFMYMRQNWEL-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H21NO.C4H4O4/c1-14(20)11-19-12-17-8-4-2-6-15(17)10-16-7-3-5-9-18(16)13-19;5-3(6)1-2-4(7)8/h2-9,14,20H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol?
(Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol has a molecular weight of 383.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)propan-2-ol is sourced from PubChem (CID 6444797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).