3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione

C30H29Cl2IN2O5 — CID 11953250

IUPAC3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESC=CCOc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCOCCOC)C(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2IN2O5/c1-3-13-40-27-17-23(32)9-6-21(27)19-35-28(20-4-7-22(31)8-5-20)30(37)34(12-14-39-16-15-38-2)26-11-10-24(33)18-25(26)29(35)36/h3-11,17-18,28H,1,12-16,19H2,2H3
InChIKeyROSFDQQEKJVLGC-UHFFFAOYSA-N
MW695.38 g/mol
LogP6.56
Rot. Bonds12

About 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione

3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 11953250) has the molecular formula C30H29Cl2IN2O5 and a molecular weight of 695.38 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione
PubChem CID11953250
Molecular FormulaC30H29Cl2IN2O5
Molecular Weight695.38 g/mol
Exact Mass694.05
IUPAC Name3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESC=CCOc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCOCCOC)C(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2IN2O5/c1-3-13-40-27-17-23(32)9-6-21(27)19-35-28(20-4-7-22(31)8-5-20)30(37)34(12-14-39-16-15-38-2)26-11-10-24(33)18-25(26)29(35)36/h3-11,17-18,28H,1,12-16,19H2,2H3
InChIKeyROSFDQQEKJVLGC-UHFFFAOYSA-N
XLogP6.56
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.38
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6aS,11S)-9-chloro-11-(4-chlorophenyl)-2-iodo-5-[2-(2-methoxyethoxy)ethyl]-6a,11-dihydroisoindolo[1,2-c][1,4]benzodiazepine-6,13-dione
CID 67554678
4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione
CID 11953139
CID 69332483
CID 69332483
4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
CID 11952859
7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
CID 11952857
2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 69153074
4-[1-(2-amino-4-chlorophenyl)ethyl]-1-(2-butoxyethyl)-3-(4-chlorophenyl)-7-methyl-3H-1,4-benzodiazepine-2,5-dione
CID 67556527
(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-morpholin-4-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 11952782
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 11953135
[4-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559812
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6996020
2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid
CID 21034371

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione (CID 11953250) is 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione is C=CCOc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCOCCOC)C(=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is ROSFDQQEKJVLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2IN2O5/c1-3-13-40-27-17-23(32)9-6-21(27)19-35-28(20-4-7-22(31)8-5-20)30(37)34(12-14-39-16-15-38-2)26-11-10-24(33)18-25(26)29(35)36/h3-11,17-18,28H,1,12-16,19H2,2H3.
What are the key properties of 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione?
3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 695.38 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 11953250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).