[4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate

C41H56O4 — CID 10326437

IUPAC[4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)CC[C@H](CCCCCCC)O4)cc2)cc1
InChIInChI=1S/C41H56O4/c1-3-5-7-9-10-11-12-13-15-17-31-43-37-25-19-33(20-26-37)34-21-27-39(28-22-34)45-41(42)36-24-30-40-35(32-36)23-29-38(44-40)18-16-14-8-6-4-2/h19-22,24-28,30,32,38H,3-18,23,29,31H2,1-2H3/t38-/m0/s1
InChIKeyUECDJMZILHJSEN-LHEWISCISA-N
MW612.90 g/mol
LogP11.93
Rot. Bonds21

About [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate

[4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate (PubChem CID 10326437) has the molecular formula C41H56O4 and a molecular weight of 612.90 g/mol. Its IUPAC name is [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate.

Molecular Properties

Compound Name[4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate
PubChem CID10326437
Molecular FormulaC41H56O4
Molecular Weight612.90 g/mol
Exact Mass612.42
IUPAC Name[4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)CC[C@H](CCCCCCC)O4)cc2)cc1
InChIInChI=1S/C41H56O4/c1-3-5-7-9-10-11-12-13-15-17-31-43-37-25-19-33(20-26-37)34-21-27-39(28-22-34)45-41(42)36-24-30-40-35(32-36)23-29-38(44-40)18-16-14-8-6-4-2/h19-22,24-28,30,32,38H,3-18,23,29,31H2,1-2H3/t38-/m0/s1
InChIKeyUECDJMZILHJSEN-LHEWISCISA-N
XLogP11.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 511.93
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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate
CID 88640337
[4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate
CID 19847055
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate?
The IUPAC name of [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate (CID 10326437) is [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate.
What is the SMILES notation for [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate?
The canonical SMILES for [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate is CCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)CC[C@H](CCCCCCC)O4)cc2)cc1.
What is the InChIKey of [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate?
The InChIKey is UECDJMZILHJSEN-LHEWISCISA-N. The full InChI is InChI=1S/C41H56O4/c1-3-5-7-9-10-11-12-13-15-17-31-43-37-25-19-33(20-26-37)34-21-27-39(28-22-34)45-41(42)36-24-30-40-35(32-36)23-29-38(44-40)18-16-14-8-6-4-2/h19-22,24-28,30,32,38H,3-18,23,29,31H2,1-2H3/t38-/m0/s1.
What are the key properties of [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate?
[4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate has a molecular weight of 612.90 g/mol, XLogP of 11.93, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate is sourced from PubChem (CID 10326437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).