[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate

C35H44O5 — CID 19863196

IUPAC[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(C)C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C35H44O5/c1-5-7-8-9-10-11-24-38-32-20-18-30(19-21-32)29-12-14-31(15-13-29)35(37)40-33-22-16-28(17-23-33)27(4)34(36)39-25-26(3)6-2/h12-23,26-27H,5-11,24-25H2,1-4H3
InChIKeyIDVVXTQUWZLQPP-UHFFFAOYSA-N
MW544.73 g/mol
LogP9.00
Rot. Bonds16

About [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate

[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 19863196) has the molecular formula C35H44O5 and a molecular weight of 544.73 g/mol. Its IUPAC name is [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID19863196
Molecular FormulaC35H44O5
Molecular Weight544.73 g/mol
Exact Mass544.32
IUPAC Name[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(C)C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C35H44O5/c1-5-7-8-9-10-11-24-38-32-20-18-30(19-21-32)29-12-14-31(15-13-29)35(37)40-33-22-16-28(17-23-33)27(4)34(36)39-25-26(3)6-2/h12-23,26-27H,5-11,24-25H2,1-4H3
InChIKeyIDVVXTQUWZLQPP-UHFFFAOYSA-N
XLogP9.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[1-[1-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071880
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
CID 70427307
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate (CID 19863196) is [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(C)C(=O)OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is IDVVXTQUWZLQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O5/c1-5-7-8-9-10-11-24-38-32-20-18-30(19-21-32)29-12-14-31(15-13-29)35(37)40-33-22-16-28(17-23-33)27(4)34(36)39-25-26(3)6-2/h12-23,26-27H,5-11,24-25H2,1-4H3.
What are the key properties of [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate?
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 544.73 g/mol, XLogP of 9.00, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 19863196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).