[1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate

C16H15ClO6 — CID 88683455

IUPAC[1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate
SMILESCCOC(=O)OC(=CC=CC=Cc1ccc(Cl)cc1)OC(=O)O
InChIInChI=1S/C16H15ClO6/c1-2-21-16(20)23-14(22-15(18)19)7-5-3-4-6-12-8-10-13(17)11-9-12/h3-11H,2H2,1H3,(H,18,19)
InChIKeyQPSUUGRDIYWYHF-UHFFFAOYSA-N
MW338.74 g/mol
LogP4.62
Rot. Bonds6

About [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate

[1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate (PubChem CID 88683455) has the molecular formula C16H15ClO6 and a molecular weight of 338.74 g/mol. Its IUPAC name is [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate.

Molecular Properties

Compound Name[1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate
PubChem CID88683455
Molecular FormulaC16H15ClO6
Molecular Weight338.74 g/mol
Exact Mass338.06
IUPAC Name[1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate
SMILESCCOC(=O)OC(=CC=CC=Cc1ccc(Cl)cc1)OC(=O)O
InChIInChI=1S/C16H15ClO6/c1-2-21-16(20)23-14(22-15(18)19)7-5-3-4-6-12-8-10-13(17)11-9-12/h3-11H,2H2,1H3,(H,18,19)
InChIKeyQPSUUGRDIYWYHF-UHFFFAOYSA-N
XLogP4.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1-carboxyoxy-5-methyl-8-phenylocta-1,3,5,7-tetraenyl) ethyl carbonate
CID 88683909
[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl] ethyl carbonate
CID 54604290
7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid
CID 57041907
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate
CID 71416635
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
ethyl (NE)-N-[(2Z,4Z)-5-phenylpenta-2,4-dienylidene]carbamate
CID 177450107
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]acetate
CID 54921365
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901

Frequently Asked Questions

What is the IUPAC name of [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate?
The IUPAC name of [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate (CID 88683455) is [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate.
What is the SMILES notation for [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate?
The canonical SMILES for [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate is CCOC(=O)OC(=CC=CC=Cc1ccc(Cl)cc1)OC(=O)O.
What is the InChIKey of [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate?
The InChIKey is QPSUUGRDIYWYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO6/c1-2-21-16(20)23-14(22-15(18)19)7-5-3-4-6-12-8-10-13(17)11-9-12/h3-11H,2H2,1H3,(H,18,19).
What are the key properties of [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate?
[1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate has a molecular weight of 338.74 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxyoxy-6-(4-chlorophenyl)hexa-1,3,5-trienyl] ethyl carbonate is sourced from PubChem (CID 88683455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).