[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate

C29H39ClO3 — CID 100938948

IUPAC[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)[C@@H](Cl)[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C29H39ClO3/c1-4-6-7-8-9-10-11-12-13-22-32-26-18-14-24(15-19-26)25-16-20-27(21-17-25)33-29(31)28(30)23(3)5-2/h4,14-21,23,28H,1,5-13,22H2,2-3H3/t23-,28-/m0/s1
InChIKeyMWNYZOWGIBOFGD-FIPFOOKPSA-N
MW471.08 g/mol
LogP8.60
Rot. Bonds16

About [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate

[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate (PubChem CID 100938948) has the molecular formula C29H39ClO3 and a molecular weight of 471.08 g/mol. Its IUPAC name is [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate.

Molecular Properties

Compound Name[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate
PubChem CID100938948
Molecular FormulaC29H39ClO3
Molecular Weight471.08 g/mol
Exact Mass470.26
IUPAC Name[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)[C@@H](Cl)[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C29H39ClO3/c1-4-6-7-8-9-10-11-12-13-22-32-26-18-14-24(15-19-26)25-16-20-27(21-17-25)33-29(31)28(30)23(3)5-2/h4,14-21,23,28H,1,5-13,22H2,2-3H3/t23-,28-/m0/s1
InChIKeyMWNYZOWGIBOFGD-FIPFOOKPSA-N
XLogP8.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.08
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
[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-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-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[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-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737

Frequently Asked Questions

What is the IUPAC name of [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate?
The IUPAC name of [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate (CID 100938948) is [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate.
What is the SMILES notation for [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate?
The canonical SMILES for [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate is C=CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)[C@@H](Cl)[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate?
The InChIKey is MWNYZOWGIBOFGD-FIPFOOKPSA-N. The full InChI is InChI=1S/C29H39ClO3/c1-4-6-7-8-9-10-11-12-13-22-32-26-18-14-24(15-19-26)25-16-20-27(21-17-25)33-29(31)28(30)23(3)5-2/h4,14-21,23,28H,1,5-13,22H2,2-3H3/t23-,28-/m0/s1.
What are the key properties of [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate?
[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate has a molecular weight of 471.08 g/mol, XLogP of 8.60, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate is sourced from PubChem (CID 100938948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).