tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate

C27H32O3 — CID 68977222

IUPACtert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H32O3/c1-27(2,3)30-25(29)19-12-20-10-13-22(14-11-20)26(21-8-6-4-5-7-9-21)23-15-17-24(28)18-16-23/h10-19,28H,4-9H2,1-3H3/b19-12+
InChIKeyBRVFDZFIHAJURA-XDHOZWIPSA-N
MW404.55 g/mol
LogP6.90
Rot. Bonds4

About tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate

tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate (PubChem CID 68977222) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
PubChem CID68977222
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Nametert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H32O3/c1-27(2,3)30-25(29)19-12-20-10-13-22(14-11-20)26(21-8-6-4-5-7-9-21)23-15-17-24(28)18-16-23/h10-19,28H,4-9H2,1-3H3/b19-12+
InChIKeyBRVFDZFIHAJURA-XDHOZWIPSA-N
XLogP6.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 75146663
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenol
CID 11587420
ethyl 3-[4-[(3-chloro-4-hydroxyphenyl)-cycloheptylidenemethyl]phenyl]prop-2-enoate
CID 68976417
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 90768486
ethyl 3-[4-[cyclohexylidene-(4-hydroxy-2,3-dimethylphenyl)methyl]phenyl]prop-2-enoate
CID 68978699
tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate
CID 91033531
1-[3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
CID 68654594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate (CID 68977222) is tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate?
The InChIKey is BRVFDZFIHAJURA-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H32O3/c1-27(2,3)30-25(29)19-12-20-10-13-22(14-11-20)26(21-8-6-4-5-7-9-21)23-15-17-24(28)18-16-23/h10-19,28H,4-9H2,1-3H3/b19-12+.
What are the key properties of tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate has a molecular weight of 404.55 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 68977222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).