(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate

C18H18O5 — CID 71323634

IUPAC(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
SMILESCOc1cc(OC(=O)C=Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H18O5/c1-20-15-11-14(12-16(21-2)18(15)22-3)23-17(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyHHCCWBRQPBEBBS-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.33
Rot. Bonds6

About (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate

(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate (PubChem CID 71323634) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
PubChem CID71323634
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
SMILESCOc1cc(OC(=O)C=Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H18O5/c1-20-15-11-14(12-16(21-2)18(15)22-3)23-17(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyHHCCWBRQPBEBBS-UHFFFAOYSA-N
XLogP3.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 46834834
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
(3,5-diaminophenyl) 3-phenylprop-2-enoate
CID 69435702
[2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 76855200
(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7934976
methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233950

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate (CID 71323634) is (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate is COc1cc(OC(=O)C=Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate?
The InChIKey is HHCCWBRQPBEBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-20-15-11-14(12-16(21-2)18(15)22-3)23-17(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate?
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate has a molecular weight of 314.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate is sourced from PubChem (CID 71323634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).