benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate

C27H23NO5 — CID 4062977

IUPACbenzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCOc1ccc(C=C(C#N)C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H23NO5/c1-2-16-31-24-12-8-20(9-13-24)17-23(18-28)27(30)33-25-14-10-22(11-15-25)26(29)32-19-21-6-4-3-5-7-21/h3-15,17H,2,16,19H2,1H3
InChIKeyFVOQVUZQDOXGJR-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.34
Rot. Bonds9

About benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate

benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate (PubChem CID 4062977) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate
PubChem CID4062977
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Namebenzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCOc1ccc(C=C(C#N)C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H23NO5/c1-2-16-31-24-12-8-20(9-13-24)17-23(18-28)27(30)33-25-14-10-22(11-15-25)26(29)32-19-21-6-4-3-5-7-21/h3-15,17H,2,16,19H2,1H3
InChIKeyFVOQVUZQDOXGJR-UHFFFAOYSA-N
XLogP5.34
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 167287450
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19177223
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19196269
benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 19207710
(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 4062979
2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2792669

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate (CID 4062977) is benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate is CCCOc1ccc(C=C(C#N)C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is FVOQVUZQDOXGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-2-16-31-24-12-8-20(9-13-24)17-23(18-28)27(30)33-25-14-10-22(11-15-25)26(29)32-19-21-6-4-3-5-7-21/h3-15,17H,2,16,19H2,1H3.
What are the key properties of benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate?
benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 441.48 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 4062977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).