N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide

C23H24ClFN2O5 — CID 123197243

IUPACN-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(O)c2ccc(OC)c(C3C=CC(F)=C(Cl)C3)n2)ccc1O
InChIInChI=1S/C23H24ClFN2O5/c1-23(30,12-26-22(29)14-5-7-17(28)19(11-14)32-3)20-9-8-18(31-2)21(27-20)13-4-6-16(25)15(24)10-13/h4-9,11,13,28,30H,10,12H2,1-3H3,(H,26,29)
InChIKeyRLNYWKLBCZNSQN-UHFFFAOYSA-N
MW462.91 g/mol
LogP3.91
Rot. Bonds7

About N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide

N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide (PubChem CID 123197243) has the molecular formula C23H24ClFN2O5 and a molecular weight of 462.91 g/mol. Its IUPAC name is N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide
PubChem CID123197243
Molecular FormulaC23H24ClFN2O5
Molecular Weight462.91 g/mol
Exact Mass462.14
IUPAC NameN-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(O)c2ccc(OC)c(C3C=CC(F)=C(Cl)C3)n2)ccc1O
InChIInChI=1S/C23H24ClFN2O5/c1-23(30,12-26-22(29)14-5-7-17(28)19(11-14)32-3)20-9-8-18(31-2)21(27-20)13-4-6-16(25)15(24)10-13/h4-9,11,13,28,30H,10,12H2,1-3H3,(H,26,29)
InChIKeyRLNYWKLBCZNSQN-UHFFFAOYSA-N
XLogP3.91
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide (CID 123197243) is N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide is COc1cc(C(=O)NCC(C)(O)c2ccc(OC)c(C3C=CC(F)=C(Cl)C3)n2)ccc1O.
What is the InChIKey of N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide?
The InChIKey is RLNYWKLBCZNSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O5/c1-23(30,12-26-22(29)14-5-7-17(28)19(11-14)32-3)20-9-8-18(31-2)21(27-20)13-4-6-16(25)15(24)10-13/h4-9,11,13,28,30H,10,12H2,1-3H3,(H,26,29).
What are the key properties of N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide?
N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide has a molecular weight of 462.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 123197243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).