dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate

C31H26Cl2O4 — CID 138974963

IUPACdipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate
SMILESCC(C)OC(=O)C(CC#CC#Cc1ccc(Cl)cc1)(CC#CC#Cc1ccc(Cl)cc1)C(=O)OC(C)C
InChIInChI=1S/C31H26Cl2O4/c1-23(2)36-29(34)31(30(35)37-24(3)4,21-9-5-7-11-25-13-17-27(32)18-14-25)22-10-6-8-12-26-15-19-28(33)20-16-26/h13-20,23-24H,21-22H2,1-4H3
InChIKeyZOZVIVYPQSJBDP-UHFFFAOYSA-N
MW533.45 g/mol
LogP6.07
Rot. Bonds6

About dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate

dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate (PubChem CID 138974963) has the molecular formula C31H26Cl2O4 and a molecular weight of 533.45 g/mol. Its IUPAC name is dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate
PubChem CID138974963
Molecular FormulaC31H26Cl2O4
Molecular Weight533.45 g/mol
Exact Mass532.12
IUPAC Namedipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate
SMILESCC(C)OC(=O)C(CC#CC#Cc1ccc(Cl)cc1)(CC#CC#Cc1ccc(Cl)cc1)C(=O)OC(C)C
InChIInChI=1S/C31H26Cl2O4/c1-23(2)36-29(34)31(30(35)37-24(3)4,21-9-5-7-11-25-13-17-27(32)18-14-25)22-10-6-8-12-26-15-19-28(33)20-16-26/h13-20,23-24H,21-22H2,1-4H3
InChIKeyZOZVIVYPQSJBDP-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate
CID 177454131
diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
CID 138975409
tert-butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 102407718
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
CID 3054658
propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 54108532
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
CID 100926057
dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(7-pyren-2-ylhepta-2,4,6-triynyl)propanedioate
CID 134313586
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
methyl (3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylidenepent-4-ynoate
CID 132537039
propan-2-yl 2-[(4-chlorophenyl)carbamoylamino]acetate
CID 110191719

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate?
The IUPAC name of dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate (CID 138974963) is dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate is CC(C)OC(=O)C(CC#CC#Cc1ccc(Cl)cc1)(CC#CC#Cc1ccc(Cl)cc1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate?
The InChIKey is ZOZVIVYPQSJBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2O4/c1-23(2)36-29(34)31(30(35)37-24(3)4,21-9-5-7-11-25-13-17-27(32)18-14-25)22-10-6-8-12-26-15-19-28(33)20-16-26/h13-20,23-24H,21-22H2,1-4H3.
What are the key properties of dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate?
dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate has a molecular weight of 533.45 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2,2-bis[5-(4-chlorophenyl)penta-2,4-diynyl]propanedioate is sourced from PubChem (CID 138974963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).