ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate

C22H23IN2O5 — CID 108929644

IUPACethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3I)CC2)cc1
InChIInChI=1S/C22H23IN2O5/c1-2-29-22(28)30-17-10-8-16(9-11-17)20(26)24-12-5-13-25(15-14-24)21(27)18-6-3-4-7-19(18)23/h3-4,6-11H,2,5,12-15H2,1H3
InChIKeyXIICQHYUFZVHFH-UHFFFAOYSA-N
MW522.34 g/mol
LogP3.81
Rot. Bonds4

About ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate

ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate (PubChem CID 108929644) has the molecular formula C22H23IN2O5 and a molecular weight of 522.34 g/mol. Its IUPAC name is ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
PubChem CID108929644
Molecular FormulaC22H23IN2O5
Molecular Weight522.34 g/mol
Exact Mass522.07
IUPAC Nameethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3I)CC2)cc1
InChIInChI=1S/C22H23IN2O5/c1-2-29-22(28)30-17-10-8-16(9-11-17)20(26)24-12-5-13-25(15-14-24)21(27)18-6-3-4-7-19(18)23/h3-4,6-11H,2,5,12-15H2,1H3
InChIKeyXIICQHYUFZVHFH-UHFFFAOYSA-N
XLogP3.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929754
ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929672
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533354
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929757

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate (CID 108929644) is ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3I)CC2)cc1.
What is the InChIKey of ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The InChIKey is XIICQHYUFZVHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2O5/c1-2-29-22(28)30-17-10-8-16(9-11-17)20(26)24-12-5-13-25(15-14-24)21(27)18-6-3-4-7-19(18)23/h3-4,6-11H,2,5,12-15H2,1H3.
What are the key properties of ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate has a molecular weight of 522.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108929644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).