(4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate

C34H36O8 — CID 138700459

IUPAC(4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate
SMILESCOc1ccc(COC(=O)Cc2ccc(OC)c(-c3cc(CC(O)OCc4ccc(OC)cc4)ccc3OC)c2)cc1
InChIInChI=1S/C34H36O8/c1-37-27-11-5-23(6-12-27)21-41-33(35)19-25-9-15-31(39-3)29(17-25)30-18-26(10-16-32(30)40-4)20-34(36)42-22-24-7-13-28(38-2)14-8-24/h5-18,33,35H,19-22H2,1-4H3
InChIKeyJVVFLRHXUZDYEF-UHFFFAOYSA-N
MW572.65 g/mol
LogP5.75
Rot. Bonds14

About (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate

(4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate (PubChem CID 138700459) has the molecular formula C34H36O8 and a molecular weight of 572.65 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate
PubChem CID138700459
Molecular FormulaC34H36O8
Molecular Weight572.65 g/mol
Exact Mass572.24
IUPAC Name(4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate
SMILESCOc1ccc(COC(=O)Cc2ccc(OC)c(-c3cc(CC(O)OCc4ccc(OC)cc4)ccc3OC)c2)cc1
InChIInChI=1S/C34H36O8/c1-37-27-11-5-23(6-12-27)21-41-33(35)19-25-9-15-31(39-3)29(17-25)30-18-26(10-16-32(30)40-4)20-34(36)42-22-24-7-13-28(38-2)14-8-24/h5-18,33,35H,19-22H2,1-4H3
InChIKeyJVVFLRHXUZDYEF-UHFFFAOYSA-N
XLogP5.75
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Bimosiamose
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3-[4-[[3-(2,6-Dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 11190525
3-[4-[[3-(2,6-Dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid
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3-[3-Methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 23136401
4-[3-[6-[3,5-Bis(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 46888196
4-[3-[6-[3-(1,3-Benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
CID 46888201
3-{4-[(2''-Methoxybiphenyl-3-yl)methoxy]phenyl}propanoic Acid
CID 51350273
Methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]benzoate
CID 57413728
trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate (CID 138700459) is (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate is COc1ccc(COC(=O)Cc2ccc(OC)c(-c3cc(CC(O)OCc4ccc(OC)cc4)ccc3OC)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate?
The InChIKey is JVVFLRHXUZDYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O8/c1-37-27-11-5-23(6-12-27)21-41-33(35)19-25-9-15-31(39-3)29(17-25)30-18-26(10-16-32(30)40-4)20-34(36)42-22-24-7-13-28(38-2)14-8-24/h5-18,33,35H,19-22H2,1-4H3.
What are the key properties of (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate?
(4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate has a molecular weight of 572.65 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[3-[5-[2-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl]-2-methoxyphenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 138700459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).