2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate

C34H32O5 — CID 19853401

IUPAC2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
SMILESC=CCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(C(=O)OCC(C)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H32O5/c1-4-22-37-31-18-14-27(15-19-31)26-8-12-30(13-9-26)34(36)39-32-20-16-28(17-21-32)25-6-10-29(11-7-25)33(35)38-23-24(3)5-2/h4,6-21,24H,1,5,22-23H2,2-3H3
InChIKeyULMDAQAFSKOKEN-UHFFFAOYSA-N
MW520.63 g/mol
LogP8.01
Rot. Bonds11

About 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate

2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate (PubChem CID 19853401) has the molecular formula C34H32O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
PubChem CID19853401
Molecular FormulaC34H32O5
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Name2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
SMILESC=CCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(C(=O)OCC(C)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H32O5/c1-4-22-37-31-18-14-27(15-19-31)26-8-12-30(13-9-26)34(36)39-32-20-16-28(17-21-32)25-6-10-29(11-7-25)33(35)38-23-24(3)5-2/h4,6-21,24H,1,5,22-23H2,2-3H3
InChIKeyULMDAQAFSKOKEN-UHFFFAOYSA-N
XLogP8.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid
CID 67724824
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate
CID 101036368
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate?
The IUPAC name of 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate (CID 19853401) is 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate?
The canonical SMILES for 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate is C=CCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(C(=O)OCC(C)CC)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate?
The InChIKey is ULMDAQAFSKOKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O5/c1-4-22-37-31-18-14-27(15-19-31)26-8-12-30(13-9-26)34(36)39-32-20-16-28(17-21-32)25-6-10-29(11-7-25)33(35)38-23-24(3)5-2/h4,6-21,24H,1,5,22-23H2,2-3H3.
What are the key properties of 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate?
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate has a molecular weight of 520.63 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 19853401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).