dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate

C27H24O8 — CID 10719366

IUPACdimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C#CCCCC#Cc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C27H24O8/c1-32-24(28)20-12-18(13-21(16-20)25(29)33-2)10-8-6-5-7-9-11-19-14-22(26(30)34-3)17-23(15-19)27(31)35-4/h12-17H,5-7H2,1-4H3
InChIKeyLDBXYWPVZUTOMC-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.41
Rot. Bonds6

About dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate

dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate (PubChem CID 10719366) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate
PubChem CID10719366
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Namedimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C#CCCCC#Cc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C27H24O8/c1-32-24(28)20-12-18(13-21(16-20)25(29)33-2)10-8-6-5-7-9-11-19-14-22(26(30)34-3)17-23(15-19)27(31)35-4/h12-17H,5-7H2,1-4H3
InChIKeyLDBXYWPVZUTOMC-UHFFFAOYSA-N
XLogP3.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate
CID 10625322
dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate
CID 66556663
methyl 5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170464733
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate
CID 170473985
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 5-(3-aminoprop-1-ynyl)pyridine-3-carboxylate;hydrochloride
CID 163333350
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
CID 71503765
methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate
CID 89494457

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate (CID 10719366) is dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C#CCCCC#Cc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate?
The InChIKey is LDBXYWPVZUTOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O8/c1-32-24(28)20-12-18(13-21(16-20)25(29)33-2)10-8-6-5-7-9-11-19-14-22(26(30)34-3)17-23(15-19)27(31)35-4/h12-17H,5-7H2,1-4H3.
What are the key properties of dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate?
dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate has a molecular weight of 476.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10719366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).