(4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate

C48H32N2O13 — CID 118041941

IUPAC(4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate
SMILESO=C(Oc1ccccc1)Oc1ccc(NC(=O)c2cc(NC(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)cc(C(=O)Oc3ccc(OC(=O)Oc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C48H32N2O13/c51-43(31-16-20-40(21-17-31)61-46(54)58-36-10-4-1-5-11-36)50-35-29-32(44(52)49-34-18-22-41(23-19-34)62-47(55)59-37-12-6-2-7-13-37)28-33(30-35)45(53)57-39-24-26-42(27-25-39)63-48(56)60-38-14-8-3-9-15-38/h1-30H,(H,49,52)(H,50,51)
InChIKeySZJQPGCTSGFSDO-UHFFFAOYSA-N
MW844.79 g/mol
LogP10.14
Rot. Bonds12

About (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate

(4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate (PubChem CID 118041941) has the molecular formula C48H32N2O13 and a molecular weight of 844.79 g/mol. Its IUPAC name is (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name(4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate
PubChem CID118041941
Molecular FormulaC48H32N2O13
Molecular Weight844.79 g/mol
Exact Mass844.19
IUPAC Name(4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate
SMILESO=C(Oc1ccccc1)Oc1ccc(NC(=O)c2cc(NC(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)cc(C(=O)Oc3ccc(OC(=O)Oc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C48H32N2O13/c51-43(31-16-20-40(21-17-31)61-46(54)58-36-10-4-1-5-11-36)50-35-29-32(44(52)49-34-18-22-41(23-19-34)62-47(55)59-37-12-6-2-7-13-37)28-33(30-35)45(53)57-39-24-26-42(27-25-39)63-48(56)60-38-14-8-3-9-15-38/h1-30H,(H,49,52)(H,50,51)
InChIKeySZJQPGCTSGFSDO-UHFFFAOYSA-N
XLogP10.14
TPSA191.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.79
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]benzoyl]amino]phenyl] phenyl carbonate
CID 118047331
[4-[[3,5-bis[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoyl]amino]phenyl] phenyl carbonate
CID 118047320
(4-benzamidophenyl) benzoate
CID 569583
[4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate
CID 158988199
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223
(4-benzamidophenyl) 3-ethoxybenzoate
CID 55883088
(4-methylphenyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 71408981
N-(4-acetamidophenyl)-4-phenoxybenzamide
CID 16651566
(4-benzamidophenyl) 4-methylsulfinylbenzoate
CID 51182394
(4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate
CID 35189238
(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26665414
3,5-dibenzamido-N-phenylbenzamide
CID 17340966

Frequently Asked Questions

What is the IUPAC name of (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate?
The IUPAC name of (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate (CID 118041941) is (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate.
What is the SMILES notation for (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate?
The canonical SMILES for (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate is O=C(Oc1ccccc1)Oc1ccc(NC(=O)c2cc(NC(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)cc(C(=O)Oc3ccc(OC(=O)Oc4ccccc4)cc3)c2)cc1.
What is the InChIKey of (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate?
The InChIKey is SZJQPGCTSGFSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2O13/c51-43(31-16-20-40(21-17-31)61-46(54)58-36-10-4-1-5-11-36)50-35-29-32(44(52)49-34-18-22-41(23-19-34)62-47(55)59-37-12-6-2-7-13-37)28-33(30-35)45(53)57-39-24-26-42(27-25-39)63-48(56)60-38-14-8-3-9-15-38/h1-30H,(H,49,52)(H,50,51).
What are the key properties of (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate?
(4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate has a molecular weight of 844.79 g/mol, XLogP of 10.14, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate is sourced from PubChem (CID 118041941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).