4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide

C44H52I4N2O3 — CID 141017133

IUPAC4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide
SMILESO=C(NCCCCCCCCc1ccccc1)c1ccc(C(I)(I)OC(I)(I)c2ccc(C(=O)NCCCCCCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C44H52I4N2O3/c45-43(46,39-29-25-37(26-30-39)41(51)49-33-17-7-3-1-5-11-19-35-21-13-9-14-22-35)53-44(47,48)40-31-27-38(28-32-40)42(52)50-34-18-8-4-2-6-12-20-36-23-15-10-16-24-36/h9-10,13-16,21-32H,1-8,11-12,17-20,33-34H2,(H,49,51)(H,50,52)
InChIKeyMQKBKCDCBJWWRC-UHFFFAOYSA-N
MW1164.53 g/mol
LogP12.99
Rot. Bonds24

About 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide

4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide (PubChem CID 141017133) has the molecular formula C44H52I4N2O3 and a molecular weight of 1164.53 g/mol. Its IUPAC name is 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide.

Molecular Properties

Compound Name4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide
PubChem CID141017133
Molecular FormulaC44H52I4N2O3
Molecular Weight1164.53 g/mol
Exact Mass1164.02
IUPAC Name4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide
SMILESO=C(NCCCCCCCCc1ccccc1)c1ccc(C(I)(I)OC(I)(I)c2ccc(C(=O)NCCCCCCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C44H52I4N2O3/c45-43(46,39-29-25-37(26-30-39)41(51)49-33-17-7-3-1-5-11-19-35-21-13-9-14-22-35)53-44(47,48)40-31-27-38(28-32-40)42(52)50-34-18-8-4-2-6-12-20-36-23-15-10-16-24-36/h9-10,13-16,21-32H,1-8,11-12,17-20,33-34H2,(H,49,51)(H,50,52)
InChIKeyMQKBKCDCBJWWRC-UHFFFAOYSA-N
XLogP12.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.53
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
4-N-tert-butyl-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 48846619
4-(hydroxyamino)-N-(3-phenylpropyl)benzamide
CID 87991193
8-phenyloctylcarbamic acid
CID 90271205
N-(3-phenylpropyl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 91126455
benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
CID 139793402
4-tert-butyl-N-[3-(2-phenylethylamino)propyl]benzamide
CID 118607429
4-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 27647106
4-iodo-N-(2-phenylethyl)benzamide
CID 1348743

Frequently Asked Questions

What is the IUPAC name of 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide?
The IUPAC name of 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide (CID 141017133) is 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide.
What is the SMILES notation for 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide?
The canonical SMILES for 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide is O=C(NCCCCCCCCc1ccccc1)c1ccc(C(I)(I)OC(I)(I)c2ccc(C(=O)NCCCCCCCCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide?
The InChIKey is MQKBKCDCBJWWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52I4N2O3/c45-43(46,39-29-25-37(26-30-39)41(51)49-33-17-7-3-1-5-11-19-35-21-13-9-14-22-35)53-44(47,48)40-31-27-38(28-32-40)42(52)50-34-18-8-4-2-6-12-20-36-23-15-10-16-24-36/h9-10,13-16,21-32H,1-8,11-12,17-20,33-34H2,(H,49,51)(H,50,52).
What are the key properties of 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide?
4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide has a molecular weight of 1164.53 g/mol, XLogP of 12.99, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide is sourced from PubChem (CID 141017133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).