[4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate

C45H33NO9 — CID 58282444

IUPAC[4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#Cc4ccc(N(C)C(=O)c5ccc(OC(=O)c6ccc(CO)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H33NO9/c1-46(42(48)33-13-25-40(26-14-33)54-43(49)34-11-5-32(29-47)6-12-34)37-19-7-30(8-20-37)3-4-31-9-21-39(22-10-31)53-45(51)36-17-27-41(28-18-36)55-44(50)35-15-23-38(52-2)24-16-35/h5-28,47H,29H2,1-2H3
InChIKeyLCGWNTMIQIODLB-UHFFFAOYSA-N
MW731.76 g/mol
LogP7.52
Rot. Bonds10

About [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate

[4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate (PubChem CID 58282444) has the molecular formula C45H33NO9 and a molecular weight of 731.76 g/mol. Its IUPAC name is [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate
PubChem CID58282444
Molecular FormulaC45H33NO9
Molecular Weight731.76 g/mol
Exact Mass731.22
IUPAC Name[4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#Cc4ccc(N(C)C(=O)c5ccc(OC(=O)c6ccc(CO)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H33NO9/c1-46(42(48)33-13-25-40(26-14-33)54-43(49)34-11-5-32(29-47)6-12-34)37-19-7-30(8-20-37)3-4-31-9-21-39(22-10-31)53-45(51)36-17-27-41(28-18-36)55-44(50)35-15-23-38(52-2)24-16-35/h5-28,47H,29H2,1-2H3
InChIKeyLCGWNTMIQIODLB-UHFFFAOYSA-N
XLogP7.52
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.76
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-Phenylbenzoyl)-[(4-phenylmethoxyphenyl)methyl]amino]benzoic acid
CID 145982329
4-[(3-Phenoxyphenyl)methyl-(4-phenylbenzoyl)amino]benzoic acid
CID 145987714
4-[(4-Phenylbenzoyl)-[(3-phenylmethoxyphenyl)methyl]amino]benzoic acid
CID 145993375
4-(Ethoxycarbonyl)phenyl 2-(4-methylphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 16031169
6-(3,5-Didecyloxyphenoxy)hexanoic acid-N-(4-carboxybenzyl)-N-(4-carboxyphenyl)-amide
CID 16086934
6-(3,5-Didecyloxyphenoxy)hexanoic acid-N-(4-methoxycarbonylbenzyl)-N-(4-methoxycarbonylphenyl)amide
CID 16086954
4''-(7-Ethoxy-4-hydroxy-2-oxo-3-phenyl-2H-quinolin-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 54726670
4-[[4-carboxy-N-[6-(3-decoxyphenoxy)hexanoyl]anilino]methyl]benzoic acid
CID 16086936
2-[4-[bis(4-hydroxy-2-oxo-chromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate
CID 54735079
2-[4-[(3-Benzyl-7-ethoxy-4-hydroxy-2-oxoquinolin-1-yl)methyl]phenyl]benzoic acid
CID 54733346
4-[4-[[4-[3-[3-(4-Fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid
CID 21083188
2-[[4-[[2-(4-Fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 71488650

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate (CID 58282444) is [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate is COc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#Cc4ccc(N(C)C(=O)c5ccc(OC(=O)c6ccc(CO)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate?
The InChIKey is LCGWNTMIQIODLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33NO9/c1-46(42(48)33-13-25-40(26-14-33)54-43(49)34-11-5-32(29-47)6-12-34)37-19-7-30(8-20-37)3-4-31-9-21-39(22-10-31)53-45(51)36-17-27-41(28-18-36)55-44(50)35-15-23-38(52-2)24-16-35/h5-28,47H,29H2,1-2H3.
What are the key properties of [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate?
[4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate has a molecular weight of 731.76 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 58282444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).