[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate

C29H39ClO4 — CID 102094324

IUPAC[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)CC)cc2)cc1Cl
InChIInChI=1S/C29H39ClO4/c1-4-6-7-8-9-10-11-12-13-20-32-28-19-14-24(21-27(28)30)29(31)34-26-17-15-25(16-18-26)33-22-23(3)5-2/h4,14-19,21,23H,1,5-13,20,22H2,2-3H3/t23-/m0/s1
InChIKeyJXEXWZMRXYLSKS-QHCPKHFHSA-N
MW487.08 g/mol
LogP8.67
Rot. Bonds17

About [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate

[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate (PubChem CID 102094324) has the molecular formula C29H39ClO4 and a molecular weight of 487.08 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate
PubChem CID102094324
Molecular FormulaC29H39ClO4
Molecular Weight487.08 g/mol
Exact Mass486.25
IUPAC Name[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)CC)cc2)cc1Cl
InChIInChI=1S/C29H39ClO4/c1-4-6-7-8-9-10-11-12-13-20-32-28-19-14-24(21-27(28)30)29(31)34-26-17-15-25(16-18-26)33-22-23(3)5-2/h4,14-19,21,23H,1,5-13,20,22H2,2-3H3/t23-/m0/s1
InChIKeyJXEXWZMRXYLSKS-QHCPKHFHSA-N
XLogP8.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.08
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methylbutoxy)phenyl] 3-chloro-4-(4-undec-10-enoxybenzoyl)oxybenzoate
CID 67732326
[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
CID 19419395
[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-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate
CID 102399665
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate?
The IUPAC name of [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate (CID 102094324) is [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate?
The canonical SMILES for [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate is C=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)CC)cc2)cc1Cl.
What is the InChIKey of [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate?
The InChIKey is JXEXWZMRXYLSKS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H39ClO4/c1-4-6-7-8-9-10-11-12-13-20-32-28-19-14-24(21-27(28)30)29(31)34-26-17-15-25(16-18-26)33-22-23(3)5-2/h4,14-19,21,23H,1,5-13,20,22H2,2-3H3/t23-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate?
[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate has a molecular weight of 487.08 g/mol, XLogP of 8.67, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate is sourced from PubChem (CID 102094324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).