[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate

C34H44O4 — CID 56989349

IUPAC[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccccc2C(=O)Oc2ccc(CCCO[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C34H44O4/c1-4-6-7-8-9-12-25-37-30-23-19-29(20-24-30)32-15-10-11-16-33(32)34(35)38-31-21-17-28(18-22-31)14-13-26-36-27(3)5-2/h10-11,15-24,27H,4-9,12-14,25-26H2,1-3H3/t27-/m0/s1
InChIKeyDCRSKUUIHAKIOE-MHZLTWQESA-N
MW516.72 g/mol
LogP9.06
Rot. Bonds17

About [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate

[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate (PubChem CID 56989349) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate
PubChem CID56989349
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccccc2C(=O)Oc2ccc(CCCO[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C34H44O4/c1-4-6-7-8-9-12-25-37-30-23-19-29(20-24-30)32-15-10-11-16-33(32)34(35)38-31-21-17-28(18-22-31)14-13-26-36-27(3)5-2/h10-11,15-24,27H,4-9,12-14,25-26H2,1-3H3/t27-/m0/s1
InChIKeyDCRSKUUIHAKIOE-MHZLTWQESA-N
XLogP9.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate
CID 54118094
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
CID 57004046
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
2-(4-decoxyphenyl)benzoic acid
CID 19898368
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate
CID 139681055
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18950141
hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate
CID 18950140

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate (CID 56989349) is [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccccc2C(=O)Oc2ccc(CCCO[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate?
The InChIKey is DCRSKUUIHAKIOE-MHZLTWQESA-N. The full InChI is InChI=1S/C34H44O4/c1-4-6-7-8-9-12-25-37-30-23-19-29(20-24-30)32-15-10-11-16-33(32)34(35)38-31-21-17-28(18-22-31)14-13-26-36-27(3)5-2/h10-11,15-24,27H,4-9,12-14,25-26H2,1-3H3/t27-/m0/s1.
What are the key properties of [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate?
[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate has a molecular weight of 516.72 g/mol, XLogP of 9.06, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 56989349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).