[4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate

C22H24O4 — CID 167263653

IUPAC[4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate
SMILESCCCCCc1ccc(/C(C)=C/c2cc(OC=O)ccc2OC=O)cc1
InChIInChI=1S/C22H24O4/c1-3-4-5-6-18-7-9-19(10-8-18)17(2)13-20-14-21(25-15-23)11-12-22(20)26-16-24/h7-16H,3-6H2,1-2H3/b17-13+
InChIKeyMUQIFUAIDDEVCS-GHRIWEEISA-N
MW352.43 g/mol
LogP5.05
Rot. Bonds10

About [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate

[4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate (PubChem CID 167263653) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate.

Molecular Properties

Compound Name[4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate
PubChem CID167263653
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name[4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate
SMILESCCCCCc1ccc(/C(C)=C/c2cc(OC=O)ccc2OC=O)cc1
InChIInChI=1S/C22H24O4/c1-3-4-5-6-18-7-9-19(10-8-18)17(2)13-20-14-21(25-15-23)11-12-22(20)26-16-24/h7-16H,3-6H2,1-2H3/b17-13+
InChIKeyMUQIFUAIDDEVCS-GHRIWEEISA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;(4-pentylphenyl) formate
CID 174654001
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
(4-decylphenyl) acetate
CID 57064765
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
(E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one
CID 59409740
[4-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate
CID 139659284
3-hydroxy-4-(4-pentylphenoxy)benzamide
CID 166015390
(4-pentylphenyl) 4-formylbenzoate
CID 14085632
[3-(4-butylbenzoyl)phenyl] acetate
CID 24722956
1-butyl-4-penta-2,4-dien-2-ylbenzene
CID 123525800
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate?
The IUPAC name of [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate (CID 167263653) is [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate.
What is the SMILES notation for [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate?
The canonical SMILES for [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate is CCCCCc1ccc(/C(C)=C/c2cc(OC=O)ccc2OC=O)cc1.
What is the InChIKey of [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate?
The InChIKey is MUQIFUAIDDEVCS-GHRIWEEISA-N. The full InChI is InChI=1S/C22H24O4/c1-3-4-5-6-18-7-9-19(10-8-18)17(2)13-20-14-21(25-15-23)11-12-22(20)26-16-24/h7-16H,3-6H2,1-2H3/b17-13+.
What are the key properties of [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate?
[4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate has a molecular weight of 352.43 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyloxy-3-[(E)-2-(4-pentylphenyl)prop-1-enyl]phenyl] formate is sourced from PubChem (CID 167263653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).