[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate

C33H38ClFO5 — CID 102342065

IUPAC[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC(C)CC)cc3Cl)c(F)c2)cc1
InChIInChI=1S/C33H38ClFO5/c1-4-6-7-8-9-10-19-38-27-15-11-24(12-16-27)25-13-17-28(30(35)21-25)33(37)40-31-18-14-26(20-29(31)34)32(36)39-22-23(3)5-2/h11-18,20-21,23H,4-10,19,22H2,1-3H3
InChIKeyCNZCRNGOOWUWOO-UHFFFAOYSA-N
MW569.11 g/mol
LogP9.31
Rot. Bonds15

About [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate

[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate (PubChem CID 102342065) has the molecular formula C33H38ClFO5 and a molecular weight of 569.11 g/mol. Its IUPAC name is [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate
PubChem CID102342065
Molecular FormulaC33H38ClFO5
Molecular Weight569.11 g/mol
Exact Mass568.24
IUPAC Name[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC(C)CC)cc3Cl)c(F)c2)cc1
InChIInChI=1S/C33H38ClFO5/c1-4-6-7-8-9-10-19-38-27-15-11-24(12-16-27)25-13-17-28(30(35)21-25)33(37)40-31-18-14-26(20-29(31)34)32(36)39-22-23(3)5-2/h11-18,20-21,23H,4-10,19,22H2,1-3H3
InChIKeyCNZCRNGOOWUWOO-UHFFFAOYSA-N
XLogP9.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.11
LogP ≤ 59.31
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

[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
CID 14204860
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 70358635
[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
CID 101357368
[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 67895256
2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate?
The IUPAC name of [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate (CID 102342065) is [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC(C)CC)cc3Cl)c(F)c2)cc1.
What is the InChIKey of [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate?
The InChIKey is CNZCRNGOOWUWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFO5/c1-4-6-7-8-9-10-19-38-27-15-11-24(12-16-27)25-13-17-28(30(35)21-25)33(37)40-31-18-14-26(20-29(31)34)32(36)39-22-23(3)5-2/h11-18,20-21,23H,4-10,19,22H2,1-3H3.
What are the key properties of [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate?
[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate has a molecular weight of 569.11 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 102342065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).