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

C27H25NO8 — CID 54128769

IUPAC(4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate
SMILESCOc1ccc(C(=CC=CC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H25NO8/c1-32-23-14-8-18(16-25(23)34-3)22(19-9-15-24(33-2)26(17-19)35-4)6-5-7-27(29)36-21-12-10-20(11-13-21)28(30)31/h5-17H,1-4H3
InChIKeyNSUXKYXSDXFSMZ-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.22
Rot. Bonds10

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

(4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate (PubChem CID 54128769) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is (4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate
PubChem CID54128769
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name(4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate
SMILESCOc1ccc(C(=CC=CC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H25NO8/c1-32-23-14-8-18(16-25(23)34-3)22(19-9-15-24(33-2)26(17-19)35-4)6-5-7-27(29)36-21-12-10-20(11-13-21)28(30)31/h5-17H,1-4H3
InChIKeyNSUXKYXSDXFSMZ-UHFFFAOYSA-N
XLogP5.22
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
CID 14347314
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate
CID 14347452
(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-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39115388
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate?
The IUPAC name of (4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate (CID 54128769) is (4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate.
What is the SMILES notation for (4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate?
The canonical SMILES for (4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate is COc1ccc(C(=CC=CC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate?
The InChIKey is NSUXKYXSDXFSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO8/c1-32-23-14-8-18(16-25(23)34-3)22(19-9-15-24(33-2)26(17-19)35-4)6-5-7-27(29)36-21-12-10-20(11-13-21)28(30)31/h5-17H,1-4H3.
What are the key properties of (4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate?
(4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate has a molecular weight of 491.50 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate is sourced from PubChem (CID 54128769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).