(Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid

C21H20ClNO5 — CID 70373531

IUPAC(Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid
SMILESCN(C)C1Cc2ccccc2Oc2cc(/C(=C/C(=O)O)C(=O)O)c(Cl)cc2C1
InChIInChI=1S/C21H20ClNO5/c1-23(2)14-7-12-5-3-4-6-18(12)28-19-10-15(17(22)9-13(19)8-14)16(21(26)27)11-20(24)25/h3-6,9-11,14H,7-8H2,1-2H3,(H,24,25)(H,26,27)/b16-11-
InChIKeyHPTCGUXUYBEXIL-WJDWOHSUSA-N
MW401.85 g/mol
LogP3.71
Rot. Bonds4

About (Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid

(Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid (PubChem CID 70373531) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is (Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid
PubChem CID70373531
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name(Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid
SMILESCN(C)C1Cc2ccccc2Oc2cc(/C(=C/C(=O)O)C(=O)O)c(Cl)cc2C1
InChIInChI=1S/C21H20ClNO5/c1-23(2)14-7-12-5-3-4-6-18(12)28-19-10-15(17(22)9-13(19)8-14)16(21(26)27)11-20(24)25/h3-6,9-11,14H,7-8H2,1-2H3,(H,24,25)(H,26,27)/b16-11-
InChIKeyHPTCGUXUYBEXIL-WJDWOHSUSA-N
XLogP3.71
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.71
H-Bond Donors ≤ 52
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)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid (CID 70373531) is (Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid is CN(C)C1Cc2ccccc2Oc2cc(/C(=C/C(=O)O)C(=O)O)c(Cl)cc2C1.
What is the InChIKey of (Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid?
The InChIKey is HPTCGUXUYBEXIL-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-23(2)14-7-12-5-3-4-6-18(12)28-19-10-15(17(22)9-13(19)8-14)16(21(26)27)11-20(24)25/h3-6,9-11,14H,7-8H2,1-2H3,(H,24,25)(H,26,27)/b16-11-.
What are the key properties of (Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid?
(Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid has a molecular weight of 401.85 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-chloro-11-(dimethylamino)-11,12-dihydro-10H-benzo[b][1]benzoxocin-3-yl]but-2-enedioic acid is sourced from PubChem (CID 70373531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).