(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

C44H34N2O8 — CID 139061935

IUPAC(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1.COc1ccc(-c2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/2C22H17NO4/c2*1-27-21-12-10-18(11-13-21)17-6-8-19(9-7-17)22(24)14-5-16-3-2-4-20(15-16)23(25)26/h2*2-15H,1H3/b2*14-5+
InChIKeyUHPTVCAMTUPVOW-FONKXJMISA-N
MW718.76 g/mol
LogP10.33
Rot. Bonds12

About (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 139061935) has the molecular formula C44H34N2O8 and a molecular weight of 718.76 g/mol. Its IUPAC name is (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID139061935
Molecular FormulaC44H34N2O8
Molecular Weight718.76 g/mol
Exact Mass718.23
IUPAC Name(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1.COc1ccc(-c2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/2C22H17NO4/c2*1-27-21-12-10-18(11-13-21)17-6-8-19(9-7-17)22(24)14-5-16-3-2-4-20(15-16)23(25)26/h2*2-15H,1H3/b2*14-5+
InChIKeyUHPTVCAMTUPVOW-FONKXJMISA-N
XLogP10.33
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 510.33
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'}

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Related Compounds

1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 52694951
N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
CID 56823289
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 139061935) is (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is COc1ccc(-c2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1.COc1ccc(-c2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is UHPTVCAMTUPVOW-FONKXJMISA-N. The full InChI is InChI=1S/2C22H17NO4/c2*1-27-21-12-10-18(11-13-21)17-6-8-19(9-7-17)22(24)14-5-16-3-2-4-20(15-16)23(25)26/h2*2-15H,1H3/b2*14-5+.
What are the key properties of (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 718.76 g/mol, XLogP of 10.33, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 139061935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).