4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol

C19H20ClNO4 — CID 136961721

IUPAC4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol
SMILESCOc1ccc(C2CC(c3c(O)cc(C)c(Cl)c3C)=NO2)cc1OC
InChIInChI=1S/C19H20ClNO4/c1-10-7-14(22)18(11(2)19(10)20)13-9-16(25-21-13)12-5-6-15(23-3)17(8-12)24-4/h5-8,16,22H,9H2,1-4H3
InChIKeyNTYISZVTKPXPEZ-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.55
Rot. Bonds4

About 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol

4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol (PubChem CID 136961721) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol
PubChem CID136961721
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol
SMILESCOc1ccc(C2CC(c3c(O)cc(C)c(Cl)c3C)=NO2)cc1OC
InChIInChI=1S/C19H20ClNO4/c1-10-7-14(22)18(11(2)19(10)20)13-9-16(25-21-13)12-5-6-15(23-3)17(8-12)24-4/h5-8,16,22H,9H2,1-4H3
InChIKeyNTYISZVTKPXPEZ-UHFFFAOYSA-N
XLogP4.55
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3,5-dimethyl-2-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenol
CID 136961717
3-(4-methoxy-3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 58672883
5-[(2S,4S,5S)-4-(3,4-dimethoxyphenyl)-5-methoxyoxan-2-yl]-2-methoxyphenol
CID 162969643
2-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-6-methoxyphenol
CID 134962986
5-(3,4-dimethoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]-4,5-dihydro-1,2-oxazole
CID 141186815
2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid
CID 118296960
[4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate
CID 25146009
4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905701
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
2,5-bis(3,4-dimethoxyphenyl)oxolane
CID 13491508
(3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10493415
4-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]phenol
CID 143618145

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol?
The IUPAC name of 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol (CID 136961721) is 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol.
What is the SMILES notation for 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol?
The canonical SMILES for 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol is COc1ccc(C2CC(c3c(O)cc(C)c(Cl)c3C)=NO2)cc1OC.
What is the InChIKey of 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol?
The InChIKey is NTYISZVTKPXPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-10-7-14(22)18(11(2)19(10)20)13-9-16(25-21-13)12-5-6-15(23-3)17(8-12)24-4/h5-8,16,22H,9H2,1-4H3.
What are the key properties of 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol?
4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol has a molecular weight of 361.83 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol is sourced from PubChem (CID 136961721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).