[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate

C34H40O7 — CID 54322254

IUPAC[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccccc2C(=O)CC(=O)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C34H40O7/c1-3-4-5-6-7-8-9-15-22-39-27-20-21-29(32(23-27)40-25-26-16-11-10-12-17-26)34(37)41-31-19-14-13-18-28(31)30(35)24-33(36)38-2/h10-14,16-21,23H,3-9,15,22,24-25H2,1-2H3
InChIKeySSLOSGIRSIGWCF-UHFFFAOYSA-N
MW560.69 g/mol
LogP7.75
Rot. Bonds18

About [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate

[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate (PubChem CID 54322254) has the molecular formula C34H40O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate
PubChem CID54322254
Molecular FormulaC34H40O7
Molecular Weight560.69 g/mol
Exact Mass560.28
IUPAC Name[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccccc2C(=O)CC(=O)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C34H40O7/c1-3-4-5-6-7-8-9-15-22-39-27-20-21-29(32(23-27)40-25-26-16-11-10-12-17-26)34(37)41-31-19-14-13-18-28(31)30(35)24-33(36)38-2/h10-14,16-21,23H,3-9,15,22,24-25H2,1-2H3
InChIKeySSLOSGIRSIGWCF-UHFFFAOYSA-N
XLogP7.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
[2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate
CID 54507580
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728
methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 19929834
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
N'-(3-butoxybenzoyl)-2-phenylmethoxybenzohydrazide
CID 4956794

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate?
The IUPAC name of [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate (CID 54322254) is [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate.
What is the SMILES notation for [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate?
The canonical SMILES for [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccccc2C(=O)CC(=O)OC)c(OCc2ccccc2)c1.
What is the InChIKey of [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate?
The InChIKey is SSLOSGIRSIGWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O7/c1-3-4-5-6-7-8-9-15-22-39-27-20-21-29(32(23-27)40-25-26-16-11-10-12-17-26)34(37)41-31-19-14-13-18-28(31)30(35)24-33(36)38-2/h10-14,16-21,23H,3-9,15,22,24-25H2,1-2H3.
What are the key properties of [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate?
[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate has a molecular weight of 560.69 g/mol, XLogP of 7.75, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate is sourced from PubChem (CID 54322254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).