(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one

C23H19NO5 — CID 6917360

IUPAC(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H19NO5/c1-28-20-9-5-8-19(15-20)22(25)12-10-17-11-13-23(21(14-17)24(26)27)29-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3/b12-10+
InChIKeyVUXQXRIBQLTBST-ZRDIBKRKSA-N
MW389.41 g/mol
LogP5.08
Rot. Bonds8

About (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 6917360) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID6917360
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H19NO5/c1-28-20-9-5-8-19(15-20)22(25)12-10-17-11-13-23(21(14-17)24(26)27)29-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3/b12-10+
InChIKeyVUXQXRIBQLTBST-ZRDIBKRKSA-N
XLogP5.08
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4000036
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19550932
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 5186805
(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559201
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542727
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541108
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570878

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one (CID 6917360) is (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is VUXQXRIBQLTBST-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H19NO5/c1-28-20-9-5-8-19(15-20)22(25)12-10-17-11-13-23(21(14-17)24(26)27)29-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3/b12-10+.
What are the key properties of (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 389.41 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6917360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).