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

C16H10Cl3NO3 — CID 174691474

IUPAC5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(COc2ccc(Cl)cc2Cl)=Nc2cccc(Cl)c21
InChIInChI=1S/C16H10Cl3NO3/c17-9-4-5-13(11(19)6-9)22-8-15-20-12-3-1-2-10(18)16(12)14(7-21)23-15/h1-7,14H,8H2
InChIKeyCHMTZBUJYNKHRY-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.03
Rot. Bonds4

About 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde

5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174691474) has the molecular formula C16H10Cl3NO3 and a molecular weight of 370.62 g/mol. Its IUPAC name is 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174691474
Molecular FormulaC16H10Cl3NO3
Molecular Weight370.62 g/mol
Exact Mass368.97
IUPAC Name5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(COc2ccc(Cl)cc2Cl)=Nc2cccc(Cl)c21
InChIInChI=1S/C16H10Cl3NO3/c17-9-4-5-13(11(19)6-9)22-8-15-20-12-3-1-2-10(18)16(12)14(7-21)23-15/h1-7,14H,8H2
InChIKeyCHMTZBUJYNKHRY-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'}

Analyze 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
CID 174691454
5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174537724
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
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]hydrazine
CID 79233690
1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]-N-methylmethanamine
CID 106908117
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
6,8-dichloro-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one
CID 2121643
tris[2-(2,4-dichlorophenoxy)ethyl]azanium
CID 2317161
2,4-dichloro-1-(2,2-difluoroethoxy)benzene
CID 57262164
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 39442821

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde (CID 174691474) is 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(COc2ccc(Cl)cc2Cl)=Nc2cccc(Cl)c21.
What is the InChIKey of 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is CHMTZBUJYNKHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO3/c17-9-4-5-13(11(19)6-9)22-8-15-20-12-3-1-2-10(18)16(12)14(7-21)23-15/h1-7,14H,8H2.
What are the key properties of 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde?
5-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 5-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174691474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).