4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen

C24H18O4 — CID 91574402

IUPAC4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen
SMILESCC#CC#CC#Cc1ccc(OC(=O)/C=C\C(=O)Oc2ccc(C)cc2)cc1.[H][H]
InChIInChI=1S/C24H16O4.H2/c1-3-4-5-6-7-8-20-11-15-22(16-12-20)28-24(26)18-17-23(25)27-21-13-9-19(2)10-14-21;/h9-18H,1-2H3;1H/b18-17-;
InChIKeyOCKZKPNZSJFQKN-YBFBCAGJSA-N
MW370.40 g/mol
LogP3.69
Rot. Bonds4

About 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen

4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen (PubChem CID 91574402) has the molecular formula C24H18O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen.

Molecular Properties

Compound Name4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen
PubChem CID91574402
Molecular FormulaC24H18O4
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Name4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen
SMILESCC#CC#CC#Cc1ccc(OC(=O)/C=C\C(=O)Oc2ccc(C)cc2)cc1.[H][H]
InChIInChI=1S/C24H16O4.H2/c1-3-4-5-6-7-8-20-11-15-22(16-12-20)28-24(26)18-17-23(25)27-21-13-9-19(2)10-14-21;/h9-18H,1-2H3;1H/b18-17-;
InChIKeyOCKZKPNZSJFQKN-YBFBCAGJSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate
CID 91410517
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate
CID 159488008
(4-methylphenyl) methylsulfanylformate
CID 14404355
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
2-methyl-9-penta-1,3-diynylpentacene
CID 159897297
nona-1,3,5,7-tetraynylbenzene
CID 102149270

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen?
The IUPAC name of 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen (CID 91574402) is 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen.
What is the SMILES notation for 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen?
The canonical SMILES for 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen is CC#CC#CC#Cc1ccc(OC(=O)/C=C\C(=O)Oc2ccc(C)cc2)cc1.[H][H].
What is the InChIKey of 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen?
The InChIKey is OCKZKPNZSJFQKN-YBFBCAGJSA-N. The full InChI is InChI=1S/C24H16O4.H2/c1-3-4-5-6-7-8-20-11-15-22(16-12-20)28-24(26)18-17-23(25)27-21-13-9-19(2)10-14-21;/h9-18H,1-2H3;1H/b18-17-;.
What are the key properties of 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen?
4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen has a molecular weight of 370.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen is sourced from PubChem (CID 91574402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).