6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde

C16H10Cl3NO3 — CID 174691454

IUPAC6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(COc2ccc(Cl)cc2Cl)=Nc2ccc(Cl)cc21
InChIInChI=1S/C16H10Cl3NO3/c17-9-1-3-13-11(5-9)15(7-21)23-16(20-13)8-22-14-4-2-10(18)6-12(14)19/h1-7,15H,8H2
InChIKeySFNWXFCREUHDKO-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.03
Rot. Bonds4

About 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde

6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174691454) has the molecular formula C16H10Cl3NO3 and a molecular weight of 370.62 g/mol. Its IUPAC name is 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174691454
Molecular FormulaC16H10Cl3NO3
Molecular Weight370.62 g/mol
Exact Mass368.97
IUPAC Name6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(COc2ccc(Cl)cc2Cl)=Nc2ccc(Cl)cc21
InChIInChI=1S/C16H10Cl3NO3/c17-9-1-3-13-11(5-9)15(7-21)23-16(20-13)8-22-14-4-2-10(18)6-12(14)19/h1-7,15H,8H2
InChIKeySFNWXFCREUHDKO-UHFFFAOYSA-N
XLogP5.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
CID 174691474
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde
CID 174556873
1-[(2R)-2-(2-chlorophenyl)-5-[(2,4-dichlorophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92715520
2,4-dichloro-1-ethoxybenzene;formic acid
CID 145046183
N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]propan-1-amine
CID 62459378
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
2,4-dichloro-1-(2,2-difluoroethoxy)benzene
CID 57262164
3-[(2,4-dichlorophenoxy)methyl]-4-ethylaniline
CID 12526908
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 39442821
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787
(5R)-5-[(2,4-dichlorophenoxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 6922847

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde (CID 174691454) is 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(COc2ccc(Cl)cc2Cl)=Nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is SFNWXFCREUHDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO3/c17-9-1-3-13-11(5-9)15(7-21)23-16(20-13)8-22-14-4-2-10(18)6-12(14)19/h1-7,15H,8H2.
What are the key properties of 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde?
6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 370.62 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174691454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).