methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate

C31H32O6 — CID 122531286

IUPACmethyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(C(=Cc2ccc3c(c2O)C=CC(C)(C)O3)C(=O)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C31H32O6/c1-5-17-35-23-12-13-24(28(19-23)36-20-21-9-7-6-8-10-21)26(30(33)34-4)18-22-11-14-27-25(29(22)32)15-16-31(2,3)37-27/h6-16,18-19,32H,5,17,20H2,1-4H3
InChIKeyRDLDSQZKXPXCAY-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.66
Rot. Bonds9

About methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate

methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 122531286) has the molecular formula C31H32O6 and a molecular weight of 500.59 g/mol. Its IUPAC name is methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID122531286
Molecular FormulaC31H32O6
Molecular Weight500.59 g/mol
Exact Mass500.22
IUPAC Namemethyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(C(=Cc2ccc3c(c2O)C=CC(C)(C)O3)C(=O)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C31H32O6/c1-5-17-35-23-12-13-24(28(19-23)36-20-21-9-7-6-8-10-21)26(30(33)34-4)18-22-11-14-27-25(29(22)32)15-16-31(2,3)37-27/h6-16,18-19,32H,5,17,20H2,1-4H3
InChIKeyRDLDSQZKXPXCAY-UHFFFAOYSA-N
XLogP6.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid
CID 150377710
1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone
CID 155595897
[4-[2-(6-formyl-2,2-dimethylchromen-5-yl)oxyacetyl]-3-phenylmethoxyphenyl] 2,4,6-trimethylbenzenesulfonate
CID 139561631
3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene
CID 137440399
(2-bromo-5-propoxyphenyl)-(4-methoxy-2-phenylmethoxyphenyl)methanone
CID 22897761
1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone
CID 165158217
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
(Z)-3-(4-methoxy-2-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid
CID 22679856
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol
CID 122531327
2-(2-hydroxy-3-phenylmethoxypropoxy)-4-propoxybenzaldehyde
CID 113235685
[5-hydroxy-2-[(E)-prop-1-enyl]phenyl]-(4-methoxy-2-phenylmethoxyphenyl)methanone;praseodymium
CID 20685342

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate (CID 122531286) is methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(C(=Cc2ccc3c(c2O)C=CC(C)(C)O3)C(=O)OC)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is RDLDSQZKXPXCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O6/c1-5-17-35-23-12-13-24(28(19-23)36-20-21-9-7-6-8-10-21)26(30(33)34-4)18-22-11-14-27-25(29(22)32)15-16-31(2,3)37-27/h6-16,18-19,32H,5,17,20H2,1-4H3.
What are the key properties of methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate?
methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 500.59 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 122531286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).