3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid

C30H30O5 — CID 150377710

IUPAC3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid
SMILESCCCc1ccc(C(=Cc2ccc3c(c2O)C=CC(C)(C)O3)C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/C30H30O5/c1-4-8-20-11-13-23(27(17-20)34-19-21-9-6-5-7-10-21)25(29(32)33)18-22-12-14-26-24(28(22)31)15-16-30(2,3)35-26/h5-7,9-18,31H,4,8,19H2,1-3H3,(H,32,33)
InChIKeyGZBCJOPPEBZYRR-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.73
Rot. Bonds8

About 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid

3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid (PubChem CID 150377710) has the molecular formula C30H30O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid
PubChem CID150377710
Molecular FormulaC30H30O5
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid
SMILESCCCc1ccc(C(=Cc2ccc3c(c2O)C=CC(C)(C)O3)C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/C30H30O5/c1-4-8-20-11-13-23(27(17-20)34-19-21-9-6-5-7-10-21)25(29(32)33)18-22-12-14-26-24(28(22)31)15-16-30(2,3)35-26/h5-7,9-18,31H,4,8,19H2,1-3H3,(H,32,33)
InChIKeyGZBCJOPPEBZYRR-UHFFFAOYSA-N
XLogP6.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 122531286
6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol
CID 122531327
1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone
CID 165158217
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
8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene
CID 139397836
(Z)-3-(4-methoxy-2-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid
CID 22679856
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 118199612
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-3-phenylmethoxyphenol
CID 134419112
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene
CID 137440399
(Z)-3-[2-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-2-phenylprop-2-enoic acid
CID 22687590

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid (CID 150377710) is 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid is CCCc1ccc(C(=Cc2ccc3c(c2O)C=CC(C)(C)O3)C(=O)O)c(OCc2ccccc2)c1.
What is the InChIKey of 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid?
The InChIKey is GZBCJOPPEBZYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O5/c1-4-8-20-11-13-23(27(17-20)34-19-21-9-6-5-7-10-21)25(29(32)33)18-22-12-14-26-24(28(22)31)15-16-30(2,3)35-26/h5-7,9-18,31H,4,8,19H2,1-3H3,(H,32,33).
What are the key properties of 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid?
3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid has a molecular weight of 470.57 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid is sourced from PubChem (CID 150377710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).