ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate

C30H32O8 — CID 54051225

IUPACethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
SMILESCCCOc1cccc(C=C(Cc2cc3c(cc2OC)OCO3)C(=O)OCC)c1-c1ccc(OC)cc1O
InChIInChI=1S/C30H32O8/c1-5-12-36-25-9-7-8-19(29(25)23-11-10-22(33-3)16-24(23)31)13-21(30(32)35-6-2)14-20-15-27-28(38-18-37-27)17-26(20)34-4/h7-11,13,15-17,31H,5-6,12,14,18H2,1-4H3
InChIKeyLSZPPKARKQDANF-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.78
Rot. Bonds11

About ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate

ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate (PubChem CID 54051225) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
PubChem CID54051225
Molecular FormulaC30H32O8
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Nameethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
SMILESCCCOc1cccc(C=C(Cc2cc3c(cc2OC)OCO3)C(=O)OCC)c1-c1ccc(OC)cc1O
InChIInChI=1S/C30H32O8/c1-5-12-36-25-9-7-8-19(29(25)23-11-10-22(33-3)16-24(23)31)13-21(30(32)35-6-2)14-20-15-27-28(38-18-37-27)17-26(20)34-4/h7-11,13,15-17,31H,5-6,12,14,18H2,1-4H3
InChIKeyLSZPPKARKQDANF-UHFFFAOYSA-N
XLogP5.78
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Podophyllotoxin
CID 10607
Picropodophyllin
CID 72435
beta-Peltatin
CID 92122
Bifendate
CID 108213
Enrasentan
CID 178103
Irilone
CID 5281779
(-)-4'-Demethylepipodophyllotoxin
CID 122797
Palomid 529
CID 11998575
Lithospermic Acid
CID 6441498
(-)-Epipodophyllotoxin
CID 105111
(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
CID 4865
alpha-Peltatin
CID 92129

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate (CID 54051225) is ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate is CCCOc1cccc(C=C(Cc2cc3c(cc2OC)OCO3)C(=O)OCC)c1-c1ccc(OC)cc1O.
What is the InChIKey of ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
The InChIKey is LSZPPKARKQDANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O8/c1-5-12-36-25-9-7-8-19(29(25)23-11-10-22(33-3)16-24(23)31)13-21(30(32)35-6-2)14-20-15-27-28(38-18-37-27)17-26(20)34-4/h7-11,13,15-17,31H,5-6,12,14,18H2,1-4H3.
What are the key properties of ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate has a molecular weight of 520.58 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-hydroxy-4-methoxyphenyl)-3-propoxyphenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoate is sourced from PubChem (CID 54051225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).