(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate

C25H21NO6 — CID 14347314

IUPAC(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
SMILESCOc1cccc(C(=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccc(OC)c2)c1
InChIInChI=1S/C25H21NO6/c1-30-22-8-3-6-18(16-22)24(19-7-4-9-23(17-19)31-2)10-5-11-25(27)32-21-14-12-20(13-15-21)26(28)29/h3-17H,1-2H3/b11-5+
InChIKeyJPSWWNZXKKSZMH-VZUCSPMQSA-N
MW431.44 g/mol
LogP5.21
Rot. Bonds8

About (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate

(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate (PubChem CID 14347314) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
PubChem CID14347314
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
SMILESCOc1cccc(C(=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccc(OC)c2)c1
InChIInChI=1S/C25H21NO6/c1-30-22-8-3-6-18(16-22)24(19-7-4-9-23(17-19)31-2)10-5-11-25(27)32-21-14-12-20(13-15-21)26(28)29/h3-17H,1-2H3/b11-5+
InChIKeyJPSWWNZXKKSZMH-VZUCSPMQSA-N
XLogP5.21
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate
CID 54128769
(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate
CID 14347452
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
(4-nitrophenyl) 5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate
CID 54312246
(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate
CID 14347448
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
ethyl (2E,4E)-5-(3-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 88605067
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
CID 70374210
1-methoxy-3-[1-(3-methoxyphenyl)-2-nitroethenyl]benzene
CID 135076100
(2E,4Z)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 14347301

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate?
The IUPAC name of (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate (CID 14347314) is (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate.
What is the SMILES notation for (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate?
The canonical SMILES for (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate is COc1cccc(C(=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccc(OC)c2)c1.
What is the InChIKey of (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate?
The InChIKey is JPSWWNZXKKSZMH-VZUCSPMQSA-N. The full InChI is InChI=1S/C25H21NO6/c1-30-22-8-3-6-18(16-22)24(19-7-4-9-23(17-19)31-2)10-5-11-25(27)32-21-14-12-20(13-15-21)26(28)29/h3-17H,1-2H3/b11-5+.
What are the key properties of (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate?
(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate has a molecular weight of 431.44 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate is sourced from PubChem (CID 14347314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).