propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate

C24H28O7 — CID 87118294

IUPACpropan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccccc2O)c(OC(C)C)c(OC)c1C(=O)OC(C)C
InChIInChI=1S/C24H28O7/c1-14(2)30-22-16(11-12-19(26)17-9-7-8-10-18(17)25)13-20(28-5)21(23(22)29-6)24(27)31-15(3)4/h7-15,25H,1-6H3/b12-11+
InChIKeyFVGWOYHTPSYJAT-VAWYXSNFSA-N
MW428.48 g/mol
LogP4.66
Rot. Bonds9

About propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate

propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate (PubChem CID 87118294) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate
PubChem CID87118294
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Namepropan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccccc2O)c(OC(C)C)c(OC)c1C(=O)OC(C)C
InChIInChI=1S/C24H28O7/c1-14(2)30-22-16(11-12-19(26)17-9-7-8-10-18(17)25)13-20(28-5)21(23(22)29-6)24(27)31-15(3)4/h7-15,25H,1-6H3/b12-11+
InChIKeyFVGWOYHTPSYJAT-VAWYXSNFSA-N
XLogP4.66
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate
CID 87118258
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 175493096
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142740676
1-(2,5-dimethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822632
2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid
CID 87603411
2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid
CID 87603930
4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 150170296
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 142740667

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate?
The IUPAC name of propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate (CID 87118294) is propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate.
What is the SMILES notation for propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate?
The canonical SMILES for propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate is COc1cc(/C=C/C(=O)c2ccccc2O)c(OC(C)C)c(OC)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate?
The InChIKey is FVGWOYHTPSYJAT-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H28O7/c1-14(2)30-22-16(11-12-19(26)17-9-7-8-10-18(17)25)13-20(28-5)21(23(22)29-6)24(27)31-15(3)4/h7-15,25H,1-6H3/b12-11+.
What are the key properties of propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate?
propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate has a molecular weight of 428.48 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate is sourced from PubChem (CID 87118294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).