2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile

C18H16Cl2N2O — CID 23794624

IUPAC2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(C=C(C#N)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2N2O/c1-2-9-23-16-6-3-13(4-7-16)10-15(12-21)22-18-8-5-14(19)11-17(18)20/h3-8,10-11,22H,2,9H2,1H3
InChIKeyVSDGQQSBJLTJQE-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.76
Rot. Bonds6

About 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile

2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile (PubChem CID 23794624) has the molecular formula C18H16Cl2N2O and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile
PubChem CID23794624
Molecular FormulaC18H16Cl2N2O
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(C=C(C#N)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2N2O/c1-2-9-23-16-6-3-13(4-7-16)10-15(12-21)22-18-8-5-14(19)11-17(18)20/h3-8,10-11,22H,2,9H2,1H3
InChIKeyVSDGQQSBJLTJQE-UHFFFAOYSA-N
XLogP5.76
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
CID 53267474
(E)-3-(4-chlorophenyl)-2-(2,5-dichloroanilino)prop-2-enenitrile
CID 19165880
3-(4-butoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4088773
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 134040792
propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126193547
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
CID 21229895
N-(2,4-dichlorophenyl)-4-oxo-4-[2-(4-propoxybenzoyl)hydrazinyl]butanamide
CID 4938660
(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19177223
N-(2,4-dichlorophenyl)-2-(3-propoxyphenoxy)acetamide
CID 4733090
N-(2,4-dichlorophenyl)-2-(4-octoxyphenoxy)acetamide
CID 4733017
N-(2,4-dichlorophenyl)-4-(4-ethylphenoxy)butanamide
CID 19176294
(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 178022532

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile (CID 23794624) is 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile is CCCOc1ccc(C=C(C#N)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile?
The InChIKey is VSDGQQSBJLTJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O/c1-2-9-23-16-6-3-13(4-7-16)10-15(12-21)22-18-8-5-14(19)11-17(18)20/h3-8,10-11,22H,2,9H2,1H3.
What are the key properties of 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile?
2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 347.25 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 23794624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).