(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C22H15IN2O3 — CID 126219154

IUPAC(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)c(I)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15IN2O3/c23-21-13-17(6-11-22(21)28-15-16-4-2-1-3-5-16)12-19(14-24)18-7-9-20(10-8-18)25(26)27/h1-13H,15H2/b19-12-
InChIKeySLZWUCCKUSEMNN-UNOMPAQXSA-N
MW482.28 g/mol
LogP5.84
Rot. Bonds6

About (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126219154) has the molecular formula C22H15IN2O3 and a molecular weight of 482.28 g/mol. Its IUPAC name is (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126219154
Molecular FormulaC22H15IN2O3
Molecular Weight482.28 g/mol
Exact Mass482.01
IUPAC Name(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)c(I)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15IN2O3/c23-21-13-17(6-11-22(21)28-15-16-4-2-1-3-5-16)12-19(14-24)18-7-9-20(10-8-18)25(26)27/h1-13H,15H2/b19-12-
InChIKeySLZWUCCKUSEMNN-UNOMPAQXSA-N
XLogP5.84
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.28
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205939
(E)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207380
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
(E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216355
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
(E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126225744
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6103299
4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
CID 3997535
3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 23885135
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 126219154) is (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(OCc2ccccc2)c(I)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is SLZWUCCKUSEMNN-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H15IN2O3/c23-21-13-17(6-11-22(21)28-15-16-4-2-1-3-5-16)12-19(14-24)18-7-9-20(10-8-18)25(26)27/h1-13H,15H2/b19-12-.
What are the key properties of (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 482.28 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126219154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).