(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C16H11IN2O4 — CID 126219577

IUPAC(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(I)c1O
InChIInChI=1S/C16H11IN2O4/c1-23-15-8-10(7-14(17)16(15)20)6-12(9-18)11-2-4-13(5-3-11)19(21)22/h2-8,20H,1H3/b12-6-
InChIKeyTVDVOJWWKAQBJW-SDQBBNPISA-N
MW422.18 g/mol
LogP3.98
Rot. Bonds4

About (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126219577) has the molecular formula C16H11IN2O4 and a molecular weight of 422.18 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126219577
Molecular FormulaC16H11IN2O4
Molecular Weight422.18 g/mol
Exact Mass421.98
IUPAC Name(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(I)c1O
InChIInChI=1S/C16H11IN2O4/c1-23-15-8-10(7-14(17)16(15)20)6-12(9-18)11-2-4-13(5-3-11)19(21)22/h2-8,20H,1H3/b12-6-
InChIKeyTVDVOJWWKAQBJW-SDQBBNPISA-N
XLogP3.98
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 23885135
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126220225
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4806151
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126223192
(E)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207380
(Z)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213568
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 126219577) is (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(I)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is TVDVOJWWKAQBJW-SDQBBNPISA-N. The full InChI is InChI=1S/C16H11IN2O4/c1-23-15-8-10(7-14(17)16(15)20)6-12(9-18)11-2-4-13(5-3-11)19(21)22/h2-8,20H,1H3/b12-6-.
What are the key properties of (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 422.18 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126219577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).