(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate

C23H25NO3 — CID 19206816

IUPAC(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H25NO3/c1-5-14-26-21-9-7-6-8-17(21)15-18(16-24)22(25)27-20-12-10-19(11-13-20)23(2,3)4/h6-13,15H,5,14H2,1-4H3/b18-15+
InChIKeyJHSUWGPWCICRSD-OBGWFSINSA-N
MW363.46 g/mol
LogP5.29
Rot. Bonds6

About (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate

(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate (PubChem CID 19206816) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
PubChem CID19206816
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H25NO3/c1-5-14-26-21-9-7-6-8-17(21)15-18(16-24)22(25)27-20-12-10-19(11-13-20)23(2,3)4/h6-13,15H,5,14H2,1-4H3/b18-15+
InChIKeyJHSUWGPWCICRSD-OBGWFSINSA-N
XLogP5.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827
[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206848
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
CID 730558
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207685
(4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206844
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206765
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The IUPAC name of (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate (CID 19206816) is (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate is CCCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The InChIKey is JHSUWGPWCICRSD-OBGWFSINSA-N. The full InChI is InChI=1S/C23H25NO3/c1-5-14-26-21-9-7-6-8-17(21)15-18(16-24)22(25)27-20-12-10-19(11-13-20)23(2,3)4/h6-13,15H,5,14H2,1-4H3/b18-15+.
What are the key properties of (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate has a molecular weight of 363.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19206816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).