dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane

C30H38N2O7 — CID 142939764

IUPACdimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane
SMILESCC.CC/C(=C\C=C(/C)[N+](=O)[O-])C1N(c2ccc(C)cc2)OC(c2ccccc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C28H32N2O7.C2H6/c1-6-21(15-14-20(3)30(33)34)25-28(26(31)35-4,27(32)36-5)18-24(22-10-8-7-9-11-22)37-29(25)23-16-12-19(2)13-17-23;1-2/h7-17,24-25H,6,18H2,1-5H3;1-2H3/b20-14+,21-15+;
InChIKeyHZKIJDPKJAHOGI-JICTWDTMSA-N
MW538.64 g/mol
LogP6.12
Rot. Bonds8

About dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane

dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane (PubChem CID 142939764) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane.

Molecular Properties

Compound Namedimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane
PubChem CID142939764
Molecular FormulaC30H38N2O7
Molecular Weight538.64 g/mol
Exact Mass538.27
IUPAC Namedimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane
SMILESCC.CC/C(=C\C=C(/C)[N+](=O)[O-])C1N(c2ccc(C)cc2)OC(c2ccccc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C28H32N2O7.C2H6/c1-6-21(15-14-20(3)30(33)34)25-28(26(31)35-4,27(32)36-5)18-24(22-10-8-7-9-11-22)37-29(25)23-16-12-19(2)13-17-23;1-2/h7-17,24-25H,6,18H2,1-5H3;1-2H3/b20-14+,21-15+;
InChIKeyHZKIJDPKJAHOGI-JICTWDTMSA-N
XLogP6.12
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane?
The IUPAC name of dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane (CID 142939764) is dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane.
What is the SMILES notation for dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane?
The canonical SMILES for dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane is CC.CC/C(=C\C=C(/C)[N+](=O)[O-])C1N(c2ccc(C)cc2)OC(c2ccccc2)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane?
The InChIKey is HZKIJDPKJAHOGI-JICTWDTMSA-N. The full InChI is InChI=1S/C28H32N2O7.C2H6/c1-6-21(15-14-20(3)30(33)34)25-28(26(31)35-4,27(32)36-5)18-24(22-10-8-7-9-11-22)37-29(25)23-16-12-19(2)13-17-23;1-2/h7-17,24-25H,6,18H2,1-5H3;1-2H3/b20-14+,21-15+;.
What are the key properties of dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane?
dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane has a molecular weight of 538.64 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane is sourced from PubChem (CID 142939764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).