(4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate

C66H48O10 — CID 54292392

IUPAC(4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(C3=CC(=C4C=C(c5ccc(C(=O)Oc6ccc(C)cc6)cc5)OC(c5ccc(C(=O)Oc6ccc(C)cc6)cc5)=C4)C=C(c4ccc(C(=O)Oc5ccc(C)cc5)cc4)O3)cc2)cc1
InChIInChI=1S/C66H48O10/c1-41-5-29-55(30-6-41)71-63(67)49-21-13-45(14-22-49)59-37-53(38-60(75-59)46-15-23-50(24-16-46)64(68)72-56-31-7-42(2)8-32-56)54-39-61(47-17-25-51(26-18-47)65(69)73-57-33-9-43(3)10-34-57)76-62(40-54)48-19-27-52(28-20-48)66(70)74-58-35-11-44(4)12-36-58/h5-40H,1-4H3
InChIKeyRYKOPTMQMJZVCW-UHFFFAOYSA-N
MW1001.10 g/mol
LogP14.62
Rot. Bonds12

About (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate

(4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate (PubChem CID 54292392) has the molecular formula C66H48O10 and a molecular weight of 1001.10 g/mol. Its IUPAC name is (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate
PubChem CID54292392
Molecular FormulaC66H48O10
Molecular Weight1001.10 g/mol
Exact Mass1000.32
IUPAC Name(4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(C3=CC(=C4C=C(c5ccc(C(=O)Oc6ccc(C)cc6)cc5)OC(c5ccc(C(=O)Oc6ccc(C)cc6)cc5)=C4)C=C(c4ccc(C(=O)Oc5ccc(C)cc5)cc4)O3)cc2)cc1
InChIInChI=1S/C66H48O10/c1-41-5-29-55(30-6-41)71-63(67)49-21-13-45(14-22-49)59-37-53(38-60(75-59)46-15-23-50(24-16-46)64(68)72-56-31-7-42(2)8-32-56)54-39-61(47-17-25-51(26-18-47)65(69)73-57-33-9-43(3)10-34-57)76-62(40-54)48-19-27-52(28-20-48)66(70)74-58-35-11-44(4)12-36-58/h5-40H,1-4H3
InChIKeyRYKOPTMQMJZVCW-UHFFFAOYSA-N
XLogP14.62
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.10
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
CID 145376493
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
pyridin-4-yl 4-methylbenzoate
CID 12624128
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate?
The IUPAC name of (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate (CID 54292392) is (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate.
What is the SMILES notation for (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate?
The canonical SMILES for (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate is Cc1ccc(OC(=O)c2ccc(C3=CC(=C4C=C(c5ccc(C(=O)Oc6ccc(C)cc6)cc5)OC(c5ccc(C(=O)Oc6ccc(C)cc6)cc5)=C4)C=C(c4ccc(C(=O)Oc5ccc(C)cc5)cc4)O3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate?
The InChIKey is RYKOPTMQMJZVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48O10/c1-41-5-29-55(30-6-41)71-63(67)49-21-13-45(14-22-49)59-37-53(38-60(75-59)46-15-23-50(24-16-46)64(68)72-56-31-7-42(2)8-32-56)54-39-61(47-17-25-51(26-18-47)65(69)73-57-33-9-43(3)10-34-57)76-62(40-54)48-19-27-52(28-20-48)66(70)74-58-35-11-44(4)12-36-58/h5-40H,1-4H3.
What are the key properties of (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate?
(4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate has a molecular weight of 1001.10 g/mol, XLogP of 14.62, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[4-[2,6-bis[4-(4-methylphenoxy)carbonylphenyl]pyran-4-ylidene]-6-[4-(4-methylphenoxy)carbonylphenyl]pyran-2-yl]benzoate is sourced from PubChem (CID 54292392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).