6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate

C25H32O2 — CID 177477385

IUPAC6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/C(C)=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C25H32O2/c1-4-25(26)27-18-8-6-5-7-9-22-14-16-24(17-15-22)21(3)19-23-12-10-20(2)11-13-23/h10-17,19H,4-9,18H2,1-3H3/b21-19+
InChIKeySBHSSIGKESJZQJ-XUTLUUPISA-N
MW364.53 g/mol
LogP6.61
Rot. Bonds10

About 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate

6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate (PubChem CID 177477385) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate.

Molecular Properties

Compound Name6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate
PubChem CID177477385
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/C(C)=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C25H32O2/c1-4-25(26)27-18-8-6-5-7-9-22-14-16-24(17-15-22)21(3)19-23-12-10-20(2)11-13-23/h10-17,19H,4-9,18H2,1-3H3/b21-19+
InChIKeySBHSSIGKESJZQJ-XUTLUUPISA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-methylphenyl)phenyl]hexyl propanoate
CID 101128316
ethyl propanoate;2-(4-methylphenyl)ethyl propanoate
CID 156540203
(E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one
CID 163820792
(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
CID 101128329
3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate
CID 54202693
2-[5-(4-methylphenyl)pentoxy]ethyl acetate
CID 57045041
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
14-propanoyloxytetradecyl propanoate
CID 100931915
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269
4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate?
The IUPAC name of 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate (CID 177477385) is 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate.
What is the SMILES notation for 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate?
The canonical SMILES for 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate is CCC(=O)OCCCCCCc1ccc(/C(C)=C/c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate?
The InChIKey is SBHSSIGKESJZQJ-XUTLUUPISA-N. The full InChI is InChI=1S/C25H32O2/c1-4-25(26)27-18-8-6-5-7-9-22-14-16-24(17-15-22)21(3)19-23-12-10-20(2)11-13-23/h10-17,19H,4-9,18H2,1-3H3/b21-19+.
What are the key properties of 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate?
6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate has a molecular weight of 364.53 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate is sourced from PubChem (CID 177477385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).