2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid

C22H26Cl2O3 — CID 142212141

IUPAC2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid
SMILESClc1ccc(CC2CCCCO2)cc1Cl.O=CO.c1ccc2c(c1)CCC2
InChIInChI=1S/C12H14Cl2O.C9H10.CH2O2/c13-11-5-4-9(8-12(11)14)7-10-3-1-2-6-15-10;1-2-5-9-7-3-6-8(9)4-1;2-1-3/h4-5,8,10H,1-3,6-7H2;1-2,4-5H,3,6-7H2;1H,(H,2,3)
InChIKeySCJIQMWKESWZKM-UHFFFAOYSA-N
MW409.35 g/mol
LogP5.98
Rot. Bonds2

About 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid

2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid (PubChem CID 142212141) has the molecular formula C22H26Cl2O3 and a molecular weight of 409.35 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid
PubChem CID142212141
Molecular FormulaC22H26Cl2O3
Molecular Weight409.35 g/mol
Exact Mass408.13
IUPAC Name2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid
SMILESClc1ccc(CC2CCCCO2)cc1Cl.O=CO.c1ccc2c(c1)CCC2
InChIInChI=1S/C12H14Cl2O.C9H10.CH2O2/c13-11-5-4-9(8-12(11)14)7-10-3-1-2-6-15-10;1-2-5-9-7-3-6-8(9)4-1;2-1-3/h4-5,8,10H,1-3,6-7H2;1-2,4-5H,3,6-7H2;1H,(H,2,3)
InChIKeySCJIQMWKESWZKM-UHFFFAOYSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid
CID 142212155
2-benzyloxepane
CID 14272917
6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 63399294
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
3-chloro-5-(oxan-2-ylmethyl)pyridine
CID 57321336
5-bromo-6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63470691
1-(3,4-dichlorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65167105
1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-one
CID 103039496
4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-one
CID 10848723
1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-2-yl)propan-1-one
CID 63953931
2-[(3,5-dichlorophenyl)methyl]oxolane
CID 173052103
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid (CID 142212141) is 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid is Clc1ccc(CC2CCCCO2)cc1Cl.O=CO.c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid?
The InChIKey is SCJIQMWKESWZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O.C9H10.CH2O2/c13-11-5-4-9(8-12(11)14)7-10-3-1-2-6-15-10;1-2-5-9-7-3-6-8(9)4-1;2-1-3/h4-5,8,10H,1-3,6-7H2;1-2,4-5H,3,6-7H2;1H,(H,2,3).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid?
2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid has a molecular weight of 409.35 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid is sourced from PubChem (CID 142212141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).