[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate

C42H58O4 — CID 54088014

IUPAC[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
SMILESCCCCCCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C42H58O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-21-23-39(24-22-35)42(44)46-40-31-29-37(30-32-40)36-25-27-38(28-26-36)41(43)45-33-34(3)5-2/h21-32,34H,4-20,33H2,1-3H3
InChIKeyMRVWYHZLVZWMLT-UHFFFAOYSA-N
MW626.92 g/mol
LogP12.19
Rot. Bonds23

About [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate

[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate (PubChem CID 54088014) has the molecular formula C42H58O4 and a molecular weight of 626.92 g/mol. Its IUPAC name is [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
PubChem CID54088014
Molecular FormulaC42H58O4
Molecular Weight626.92 g/mol
Exact Mass626.43
IUPAC Name[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
SMILESCCCCCCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C42H58O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-21-23-39(24-22-35)42(44)46-40-31-29-37(30-32-40)36-25-27-38(28-26-36)41(43)45-33-34(3)5-2/h21-32,34H,4-20,33H2,1-3H3
InChIKeyMRVWYHZLVZWMLT-UHFFFAOYSA-N
XLogP12.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-octylphenyl)benzoate
CID 2851943
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
CID 70427307
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate?
The IUPAC name of [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate (CID 54088014) is [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate.
What is the SMILES notation for [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate?
The canonical SMILES for [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate is CCCCCCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate?
The InChIKey is MRVWYHZLVZWMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-21-23-39(24-22-35)42(44)46-40-31-29-37(30-32-40)36-25-27-38(28-26-36)41(43)45-33-34(3)5-2/h21-32,34H,4-20,33H2,1-3H3.
What are the key properties of [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate?
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate has a molecular weight of 626.92 g/mol, XLogP of 12.19, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate is sourced from PubChem (CID 54088014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).