[4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate

C34H32O4 — CID 175032827

IUPAC[4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/c2ccccc2)c(/C=C/C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C34H32O4/c1-34(2,27-13-9-6-10-14-27)28-17-19-29(20-18-28)38-33(35)22-21-31-26(16-15-25-11-7-5-8-12-25)23-30(36-3)24-32(31)37-4/h5-24H,1-4H3/b16-15+,22-21+
InChIKeyPRNVKNPPYQOMQJ-DYUKIBRESA-N
MW504.63 g/mol
LogP7.82
Rot. Bonds9

About [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate

[4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate (PubChem CID 175032827) has the molecular formula C34H32O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
PubChem CID175032827
Molecular FormulaC34H32O4
Molecular Weight504.63 g/mol
Exact Mass504.23
IUPAC Name[4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/c2ccccc2)c(/C=C/C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C34H32O4/c1-34(2,27-13-9-6-10-14-27)28-17-19-29(20-18-28)38-33(35)22-21-31-26(16-15-25-11-7-5-8-12-25)23-30(36-3)24-32(31)37-4/h5-24H,1-4H3/b16-15+,22-21+
InChIKeyPRNVKNPPYQOMQJ-DYUKIBRESA-N
XLogP7.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one
CID 57402868
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 54583718
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-ethylprop-2-enamide
CID 174654961
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
CID 57399349
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
[4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate
CID 57397686
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54583562
(E)-N-butyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495784

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate (CID 175032827) is [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate is COc1cc(/C=C/c2ccccc2)c(/C=C/C(=O)Oc2ccc(C(C)(C)c3ccccc3)cc2)c(OC)c1.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
The InChIKey is PRNVKNPPYQOMQJ-DYUKIBRESA-N. The full InChI is InChI=1S/C34H32O4/c1-34(2,27-13-9-6-10-14-27)28-17-19-29(20-18-28)38-33(35)22-21-31-26(16-15-25-11-7-5-8-12-25)23-30(36-3)24-32(31)37-4/h5-24H,1-4H3/b16-15+,22-21+.
What are the key properties of [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
[4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate has a molecular weight of 504.63 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 175032827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).