3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C28H20N2O5 — CID 3961593

IUPAC3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C28H20N2O5/c1-34-27-15-19(14-23(17-29)28(31)21-8-5-10-24(16-21)30(32)33)12-13-26(27)35-18-22-9-4-7-20-6-2-3-11-25(20)22/h2-16H,18H2,1H3
InChIKeyATKKGWZGEVLVJE-UHFFFAOYSA-N
MW464.48 g/mol
LogP6.13
Rot. Bonds8

About 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 3961593) has the molecular formula C28H20N2O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID3961593
Molecular FormulaC28H20N2O5
Molecular Weight464.48 g/mol
Exact Mass464.14
IUPAC Name3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C28H20N2O5/c1-34-27-15-19(14-23(17-29)28(31)21-8-5-10-24(16-21)30(32)33)12-13-26(27)35-18-22-9-4-7-20-6-2-3-11-25(20)22/h2-16H,18H2,1H3
InChIKeyATKKGWZGEVLVJE-UHFFFAOYSA-N
XLogP6.13
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 90643272
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381634
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381631
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4275240
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381539
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 3961593) is 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is COc1cc(C=C(C#N)C(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is ATKKGWZGEVLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O5/c1-34-27-15-19(14-23(17-29)28(31)21-8-5-10-24(16-21)30(32)33)12-13-26(27)35-18-22-9-4-7-20-6-2-3-11-25(20)22/h2-16H,18H2,1H3.
What are the key properties of 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 464.48 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 3961593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).