5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide

C18H16ClIN2O3 — CID 55878842

IUPAC5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide
SMILESCOc1cc(I)c(Cl)cc1C(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C18H16ClIN2O3/c1-24-17-11-16(20)15(19)10-14(17)18(23)22-12-5-4-6-13(9-12)25-8-3-2-7-21/h4-6,9-11H,2-3,8H2,1H3,(H,22,23)
InChIKeyBVEXECKTDAXNSY-UHFFFAOYSA-N
MW470.69 g/mol
LogP4.89
Rot. Bonds7

About 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide

5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide (PubChem CID 55878842) has the molecular formula C18H16ClIN2O3 and a molecular weight of 470.69 g/mol. Its IUPAC name is 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide
PubChem CID55878842
Molecular FormulaC18H16ClIN2O3
Molecular Weight470.69 g/mol
Exact Mass469.99
IUPAC Name5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide
SMILESCOc1cc(I)c(Cl)cc1C(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C18H16ClIN2O3/c1-24-17-11-16(20)15(19)10-14(17)18(23)22-12-5-4-6-13(9-12)25-8-3-2-7-21/h4-6,9-11H,2-3,8H2,1H3,(H,22,23)
InChIKeyBVEXECKTDAXNSY-UHFFFAOYSA-N
XLogP4.89
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.69
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-iodo-2-methoxy-N-(3-methoxyphenyl)benzamide
CID 52577352
5-chloro-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-4-iodo-2-methoxybenzamide
CID 34874419
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
CID 87026605
N-[3-(3-cyanopropoxy)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 55959465
N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55878329
2-chloro-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 17169773
5-chloro-4-iodo-2-methoxy-N-(2-methyl-4-pyridinyl)benzamide
CID 112820278
N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604
N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 55960868
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 60531617
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598
5-bromo-N-[2-[[3-(3-cyanopropoxy)phenyl]carbamoyl]phenyl]-N-methylfuran-2-carboxamide
CID 55993094

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide (CID 55878842) is 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide is COc1cc(I)c(Cl)cc1C(=O)Nc1cccc(OCCCC#N)c1.
What is the InChIKey of 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide?
The InChIKey is BVEXECKTDAXNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN2O3/c1-24-17-11-16(20)15(19)10-14(17)18(23)22-12-5-4-6-13(9-12)25-8-3-2-7-21/h4-6,9-11H,2-3,8H2,1H3,(H,22,23).
What are the key properties of 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide?
5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide has a molecular weight of 470.69 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(3-cyanopropoxy)phenyl]-4-iodo-2-methoxybenzamide is sourced from PubChem (CID 55878842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).