butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate

C27H26O2 — CID 56951015

IUPACbutyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(/C=C/c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C27H26O2/c1-2-3-20-29-27(28)19-18-25-17-16-23(15-14-22-10-6-4-7-11-22)21-26(25)24-12-8-5-9-13-24/h4-19,21H,2-3,20H2,1H3/b15-14+,19-18+
InChIKeyRHBDHEWPWDVCFO-HOTZHUKSSA-N
MW382.50 g/mol
LogP6.88
Rot. Bonds8

About butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate

butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate (PubChem CID 56951015) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
PubChem CID56951015
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Namebutyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(/C=C/c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C27H26O2/c1-2-3-20-29-27(28)19-18-25-17-16-23(15-14-22-10-6-4-7-11-22)21-26(25)24-12-8-5-9-13-24/h4-19,21H,2-3,20H2,1H3/b15-14+,19-18+
InChIKeyRHBDHEWPWDVCFO-HOTZHUKSSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
dibutyl but-2-enedioate;styrene
CID 70528436
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate (CID 56951015) is butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc(/C=C/c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
The InChIKey is RHBDHEWPWDVCFO-HOTZHUKSSA-N. The full InChI is InChI=1S/C27H26O2/c1-2-3-20-29-27(28)19-18-25-17-16-23(15-14-22-10-6-4-7-11-22)21-26(25)24-12-8-5-9-13-24/h4-19,21H,2-3,20H2,1H3/b15-14+,19-18+.
What are the key properties of butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate has a molecular weight of 382.50 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 56951015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).