N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide

C23H21ClN4O3 — CID 15991061

IUPACN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-3-12-31-18-8-4-15(5-9-18)23(29)25-16-6-10-20-21(13-16)27-28(26-20)17-7-11-22(30-2)19(24)14-17/h4-11,13-14H,3,12H2,1-2H3,(H,25,29)
InChIKeyAMZBBZKIZYSTOS-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.12
Rot. Bonds7

About N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide

N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide (PubChem CID 15991061) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide
PubChem CID15991061
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-3-12-31-18-8-4-15(5-9-18)23(29)25-16-6-10-20-21(13-16)27-28(26-20)17-7-11-22(30-2)19(24)14-17/h4-11,13-14H,3,12H2,1-2H3,(H,25,29)
InChIKeyAMZBBZKIZYSTOS-UHFFFAOYSA-N
XLogP5.12
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide (CID 15991061) is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide?
The InChIKey is AMZBBZKIZYSTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-3-12-31-18-8-4-15(5-9-18)23(29)25-16-6-10-20-21(13-16)27-28(26-20)17-7-11-22(30-2)19(24)14-17/h4-11,13-14H,3,12H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide?
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide has a molecular weight of 436.90 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-propoxybenzamide is sourced from PubChem (CID 15991061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).