[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate

C36H43ClO6 — CID 19419395

IUPAC[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCC(C)CC)cc3)cc2)c(Cl)c1
InChIInChI=1S/C36H43ClO6/c1-4-6-7-8-9-10-11-12-13-24-40-32-22-23-33(34(37)25-32)36(39)43-30-16-14-28(15-17-30)35(38)42-31-20-18-29(19-21-31)41-26-27(3)5-2/h4,14-23,25,27H,1,5-13,24,26H2,2-3H3
InChIKeyUNGZRTQKWSUMKU-UHFFFAOYSA-N
MW607.19 g/mol
LogP9.89
Rot. Bonds19

About [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate

[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate (PubChem CID 19419395) has the molecular formula C36H43ClO6 and a molecular weight of 607.19 g/mol. Its IUPAC name is [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
PubChem CID19419395
Molecular FormulaC36H43ClO6
Molecular Weight607.19 g/mol
Exact Mass606.27
IUPAC Name[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCC(C)CC)cc3)cc2)c(Cl)c1
InChIInChI=1S/C36H43ClO6/c1-4-6-7-8-9-10-11-12-13-24-40-32-22-23-33(34(37)25-32)36(39)43-30-16-14-28(15-17-30)35(38)42-31-20-18-29(19-21-31)41-26-27(3)5-2/h4,14-23,25,27H,1,5-13,24,26H2,2-3H3
InChIKeyUNGZRTQKWSUMKU-UHFFFAOYSA-N
XLogP9.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.19
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-(2-methylbutoxy)phenyl] 3-chloro-4-(4-undec-10-enoxybenzoyl)oxybenzoate
CID 67732326
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate
CID 102094324
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate?
The IUPAC name of [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate (CID 19419395) is [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate.
What is the SMILES notation for [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate?
The canonical SMILES for [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate is C=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OCC(C)CC)cc3)cc2)c(Cl)c1.
What is the InChIKey of [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate?
The InChIKey is UNGZRTQKWSUMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClO6/c1-4-6-7-8-9-10-11-12-13-24-40-32-22-23-33(34(37)25-32)36(39)43-30-16-14-28(15-17-30)35(38)42-31-20-18-29(19-21-31)41-26-27(3)5-2/h4,14-23,25,27H,1,5-13,24,26H2,2-3H3.
What are the key properties of [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate?
[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate has a molecular weight of 607.19 g/mol, XLogP of 9.89, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate is sourced from PubChem (CID 19419395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).