4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide

C28H30N4O7 — CID 162140434

IUPAC4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide
SMILESCOc1ccc(COc2cccc([N+](=O)[O-])c2NC/C(C)=C(\C)CCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H30N4O7/c1-18(7-10-21-11-12-22(28(29)33)15-25(21)32(36)37)19(2)16-30-27-24(31(34)35)5-4-6-26(27)39-17-20-8-13-23(38-3)14-9-20/h4-6,8-9,11-15,30H,7,10,16-17H2,1-3H3,(H2,29,33)/b19-18+
InChIKeyDOSIDWYSBPVTPG-VHEBQXMUSA-N
MW534.57 g/mol
LogP5.57
Rot. Bonds13

About 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide

4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide (PubChem CID 162140434) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide
PubChem CID162140434
Molecular FormulaC28H30N4O7
Molecular Weight534.57 g/mol
Exact Mass534.21
IUPAC Name4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide
SMILESCOc1ccc(COc2cccc([N+](=O)[O-])c2NC/C(C)=C(\C)CCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H30N4O7/c1-18(7-10-21-11-12-22(28(29)33)15-25(21)32(36)37)19(2)16-30-27-24(31(34)35)5-4-6-26(27)39-17-20-8-13-23(38-3)14-9-20/h4-6,8-9,11-15,30H,7,10,16-17H2,1-3H3,(H2,29,33)/b19-18+
InChIKeyDOSIDWYSBPVTPG-VHEBQXMUSA-N
XLogP5.57
TPSA159.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide
CID 138527680
4-amino-3-[(4-methoxyphenyl)methoxy]benzamide
CID 63356500
[5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium
CID 142553898
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
CID 26971612
(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
CID 24527021
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
2-(4-methoxyphenyl)-N'-[2-(2-nitrophenoxy)acetyl]acetohydrazide
CID 4931201
CID 154661760
CID 154661760
4-ethyl-3-nitrobenzamide
CID 57169483
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide?
The IUPAC name of 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide (CID 162140434) is 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide is COc1ccc(COc2cccc([N+](=O)[O-])c2NC/C(C)=C(\C)CCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide?
The InChIKey is DOSIDWYSBPVTPG-VHEBQXMUSA-N. The full InChI is InChI=1S/C28H30N4O7/c1-18(7-10-21-11-12-22(28(29)33)15-25(21)32(36)37)19(2)16-30-27-24(31(34)35)5-4-6-26(27)39-17-20-8-13-23(38-3)14-9-20/h4-6,8-9,11-15,30H,7,10,16-17H2,1-3H3,(H2,29,33)/b19-18+.
What are the key properties of 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide?
4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide has a molecular weight of 534.57 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide is sourced from PubChem (CID 162140434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).