(E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one

C16H13NO3 — CID 166697692

IUPAC(E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2)c(N=O)c1
InChIInChI=1S/C16H13NO3/c1-20-13-8-9-14(15(11-13)17-19)16(18)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+
InChIKeySRUFHTUMECREQZ-JXMROGBWSA-N
MW267.28 g/mol
LogP3.99
Rot. Bonds5

About (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one

(E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one (PubChem CID 166697692) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one
PubChem CID166697692
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2)c(N=O)c1
InChIInChI=1S/C16H13NO3/c1-20-13-8-9-14(15(11-13)17-19)16(18)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+
InChIKeySRUFHTUMECREQZ-JXMROGBWSA-N
XLogP3.99
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-phenoxyphenyl)prop-2-en-1-one
CID 71593022
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3558717

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one (CID 166697692) is (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccccc2)c(N=O)c1.
What is the InChIKey of (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one?
The InChIKey is SRUFHTUMECREQZ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13NO3/c1-20-13-8-9-14(15(11-13)17-19)16(18)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+.
What are the key properties of (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one?
(E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one has a molecular weight of 267.28 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 166697692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).