[4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate

C62H52N2O14 — CID 58282526

IUPAC[4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate
SMILESCOc1cc(OC)c(C(=O)N(c2ccccc2)c2ccc(C(=O)Oc3ccc(C#Cc4ccc(OC(=O)c5ccc(N(C(=O)c6cc(CO)c(CO)cc6CO)c6ccccc6)c(CO)c5)cc4)cc3)cc2OC)cc1OC
InChIInChI=1S/C62H52N2O14/c1-73-55-34-58(76-4)57(75-3)33-52(55)60(70)64(48-13-9-6-10-14-48)54-28-22-42(32-56(54)74-2)62(72)78-50-25-19-40(20-26-50)16-15-39-17-23-49(24-18-39)77-61(71)41-21-27-53(46(29-41)38-68)63(47-11-7-5-8-12-47)59(69)51-31-44(36-66)43(35-65)30-45(51)37-67/h5-14,17-34,65-68H,35-38H2,1-4H3
InChIKeyUUWZHMNQGQMZDL-UHFFFAOYSA-N
MW1049.10 g/mol
LogP9.49
Rot. Bonds18

About [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate

[4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate (PubChem CID 58282526) has the molecular formula C62H52N2O14 and a molecular weight of 1049.10 g/mol. Its IUPAC name is [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate.

Molecular Properties

Compound Name[4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate
PubChem CID58282526
Molecular FormulaC62H52N2O14
Molecular Weight1049.10 g/mol
Exact Mass1048.34
IUPAC Name[4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate
SMILESCOc1cc(OC)c(C(=O)N(c2ccccc2)c2ccc(C(=O)Oc3ccc(C#Cc4ccc(OC(=O)c5ccc(N(C(=O)c6cc(CO)c(CO)cc6CO)c6ccccc6)c(CO)c5)cc4)cc3)cc2OC)cc1OC
InChIInChI=1S/C62H52N2O14/c1-73-55-34-58(76-4)57(75-3)33-52(55)60(70)64(48-13-9-6-10-14-48)54-28-22-42(32-56(54)74-2)62(72)78-50-25-19-40(20-26-50)16-15-39-17-23-49(24-18-39)77-61(71)41-21-27-53(46(29-41)38-68)63(47-11-7-5-8-12-47)59(69)51-31-44(36-66)43(35-65)30-45(51)37-67/h5-14,17-34,65-68H,35-38H2,1-4H3
InChIKeyUUWZHMNQGQMZDL-UHFFFAOYSA-N
XLogP9.49
TPSA211.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.10
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate?
The IUPAC name of [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate (CID 58282526) is [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate.
What is the SMILES notation for [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate?
The canonical SMILES for [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate is COc1cc(OC)c(C(=O)N(c2ccccc2)c2ccc(C(=O)Oc3ccc(C#Cc4ccc(OC(=O)c5ccc(N(C(=O)c6cc(CO)c(CO)cc6CO)c6ccccc6)c(CO)c5)cc4)cc3)cc2OC)cc1OC.
What is the InChIKey of [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate?
The InChIKey is UUWZHMNQGQMZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52N2O14/c1-73-55-34-58(76-4)57(75-3)33-52(55)60(70)64(48-13-9-6-10-14-48)54-28-22-42(32-56(54)74-2)62(72)78-50-25-19-40(20-26-50)16-15-39-17-23-49(24-18-39)77-61(71)41-21-27-53(46(29-41)38-68)63(47-11-7-5-8-12-47)59(69)51-31-44(36-66)43(35-65)30-45(51)37-67/h5-14,17-34,65-68H,35-38H2,1-4H3.
What are the key properties of [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate?
[4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate has a molecular weight of 1049.10 g/mol, XLogP of 9.49, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate is sourced from PubChem (CID 58282526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).