chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

C23H20Cl2O4 — CID 162365533

IUPACchloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESCCl.O=Cc1ccc2c(c1)OCC(c1ccc(OCc3ccc(Cl)cc3)cc1)O2
InChIInChI=1S/C22H17ClO4.CH3Cl/c23-18-6-1-15(2-7-18)13-25-19-8-4-17(5-9-19)22-14-26-21-11-16(12-24)3-10-20(21)27-22;1-2/h1-12,22H,13-14H2;1H3
InChIKeyKLRCPBBGFYQDHF-UHFFFAOYSA-N
MW431.32 g/mol
LogP6.10
Rot. Bonds5

About chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (PubChem CID 162365533) has the molecular formula C23H20Cl2O4 and a molecular weight of 431.32 g/mol. Its IUPAC name is chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.

Molecular Properties

Compound Namechloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
PubChem CID162365533
Molecular FormulaC23H20Cl2O4
Molecular Weight431.32 g/mol
Exact Mass430.07
IUPAC Namechloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESCCl.O=Cc1ccc2c(c1)OCC(c1ccc(OCc3ccc(Cl)cc3)cc1)O2
InChIInChI=1S/C22H17ClO4.CH3Cl/c23-18-6-1-15(2-7-18)13-25-19-8-4-17(5-9-19)22-14-26-21-11-16(12-24)3-10-20(21)27-22;1-2/h1-12,22H,13-14H2;1H3
InChIKeyKLRCPBBGFYQDHF-UHFFFAOYSA-N
XLogP6.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine
CID 134943957
6-[(4-chlorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-ol
CID 55178381
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate
CID 58327352
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
CID 58327259
(NE)-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 5350180
4-[(4-chloro-3-fluorophenyl)methoxy]benzaldehyde
CID 91655713
6-[(4-chlorophenyl)methoxy]-N-ethyl-2,3-dihydro-1-benzofuran-3-amine
CID 63096753
[2-(4-chlorophenyl)morpholin-4-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 55947511
3-[4-(difluoromethoxy)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 126483998

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The IUPAC name of chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (CID 162365533) is chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.
What is the SMILES notation for chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The canonical SMILES for chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is CCl.O=Cc1ccc2c(c1)OCC(c1ccc(OCc3ccc(Cl)cc3)cc1)O2.
What is the InChIKey of chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The InChIKey is KLRCPBBGFYQDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO4.CH3Cl/c23-18-6-1-15(2-7-18)13-25-19-8-4-17(5-9-19)22-14-26-21-11-16(12-24)3-10-20(21)27-22;1-2/h1-12,22H,13-14H2;1H3.
What are the key properties of chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde has a molecular weight of 431.32 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-[4-[(4-chlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is sourced from PubChem (CID 162365533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).