[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate

C24H19NO7 — CID 132584465

IUPAC[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C24H19NO7/c1-30-21-13-7-19(8-14-21)24(27)32-22-11-4-17(5-12-22)6-15-23(26)31-16-18-2-9-20(10-3-18)25(28)29/h2-15H,16H2,1H3/b15-6+
InChIKeyNPWZRTYNJUTIGY-GIDUJCDVSA-N
MW433.42 g/mol
LogP4.58
Rot. Bonds8

About [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate

[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate (PubChem CID 132584465) has the molecular formula C24H19NO7 and a molecular weight of 433.42 g/mol. Its IUPAC name is [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
PubChem CID132584465
Molecular FormulaC24H19NO7
Molecular Weight433.42 g/mol
Exact Mass433.12
IUPAC Name[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C24H19NO7/c1-30-21-13-7-19(8-14-21)24(27)32-22-11-4-17(5-12-22)6-15-23(26)31-16-18-2-9-20(10-3-18)25(28)29/h2-15H,16H2,1H3/b15-6+
InChIKeyNPWZRTYNJUTIGY-GIDUJCDVSA-N
XLogP4.58
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 57486654
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19294239
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
CID 158937132
CID 158937132
[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 132584492
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233463

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate (CID 132584465) is [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The InChIKey is NPWZRTYNJUTIGY-GIDUJCDVSA-N. The full InChI is InChI=1S/C24H19NO7/c1-30-21-13-7-19(8-14-21)24(27)32-22-11-4-17(5-12-22)6-15-23(26)31-16-18-2-9-20(10-3-18)25(28)29/h2-15H,16H2,1H3/b15-6+.
What are the key properties of [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate has a molecular weight of 433.42 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 132584465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).