(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

C18H15ClN2O4 — CID 124545500

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCCOc1c(Cl)cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H15ClN2O4/c1-3-25-18-16(19)8-12(9-17(18)24-2)7-14(11-20)13-5-4-6-15(10-13)21(22)23/h4-10H,3H2,1-2H3/b14-7-
InChIKeyMPJZCZMLHNCRBF-AUWJEWJLSA-N
MW358.78 g/mol
LogP4.72
Rot. Bonds6

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 124545500) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID124545500
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCCOc1c(Cl)cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H15ClN2O4/c1-3-25-18-16(19)8-12(9-17(18)24-2)7-14(11-20)13-5-4-6-15(10-13)21(22)23/h4-10H,3H2,1-2H3/b14-7-
InChIKeyMPJZCZMLHNCRBF-AUWJEWJLSA-N
XLogP4.72
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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'}

Analyze (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550314
2-[2-chloro-4-[2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3894012
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3939291
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550536
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381730
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3989713

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 124545500) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is CCOc1c(Cl)cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is MPJZCZMLHNCRBF-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-3-25-18-16(19)8-12(9-17(18)24-2)7-14(11-20)13-5-4-6-15(10-13)21(22)23/h4-10H,3H2,1-2H3/b14-7-.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 358.78 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 124545500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).