(E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid

C20H17NO7 — CID 141043146

IUPAC(E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(-c2cc([N+](=O)[O-])ccc2/C=C/C=O)c1OC
InChIInChI=1S/C20H17NO7/c1-27-17-9-6-14(7-10-18(23)24)19(20(17)28-2)16-12-15(21(25)26)8-5-13(16)4-3-11-22/h3-12H,1-2H3,(H,23,24)/b4-3+,10-7+
InChIKeyUKFAOVHYRJQLHE-YZQQHVNFSA-N
MW383.36 g/mol
LogP3.59
Rot. Bonds8

About (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid

(E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 141043146) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
PubChem CID141043146
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name(E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(-c2cc([N+](=O)[O-])ccc2/C=C/C=O)c1OC
InChIInChI=1S/C20H17NO7/c1-27-17-9-6-14(7-10-18(23)24)19(20(17)28-2)16-12-15(21(25)26)8-5-13(16)4-3-11-22/h3-12H,1-2H3,(H,23,24)/b4-3+,10-7+
InChIKeyUKFAOVHYRJQLHE-YZQQHVNFSA-N
XLogP3.59
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171023140
2-methoxy-4-nitrobenzaldehyde
CID 2759599
3-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1178404
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid (CID 141043146) is (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)c(-c2cc([N+](=O)[O-])ccc2/C=C/C=O)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is UKFAOVHYRJQLHE-YZQQHVNFSA-N. The full InChI is InChI=1S/C20H17NO7/c1-27-17-9-6-14(7-10-18(23)24)19(20(17)28-2)16-12-15(21(25)26)8-5-13(16)4-3-11-22/h3-12H,1-2H3,(H,23,24)/b4-3+,10-7+.
What are the key properties of (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 383.36 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 141043146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).