dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid

C31H30Cl2O6 — CID 159935730

IUPACdichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid
SMILESCC1(C)OC/C(=C(\O)Cc2cccc3ccccc23)C(=O)O1.ClCCl.O=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C18H18O4.C12H10O2.CH2Cl2/c1-18(2)21-11-15(17(20)22-18)16(19)10-13-8-5-7-12-6-3-4-9-14(12)13;13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;2-1-3/h3-9,19H,10-11H2,1-2H3;1-7H,8H2,(H,13,14);1H2/b16-15+;;
InChIKeyOAFOGXWXHFBEBI-VRZXRVJBSA-N
MW569.48 g/mol
LogP7.39
Rot. Bonds4

About dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid

dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid (PubChem CID 159935730) has the molecular formula C31H30Cl2O6 and a molecular weight of 569.48 g/mol. Its IUPAC name is dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Namedichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid
PubChem CID159935730
Molecular FormulaC31H30Cl2O6
Molecular Weight569.48 g/mol
Exact Mass568.14
IUPAC Namedichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid
SMILESCC1(C)OC/C(=C(\O)Cc2cccc3ccccc23)C(=O)O1.ClCCl.O=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C18H18O4.C12H10O2.CH2Cl2/c1-18(2)21-11-15(17(20)22-18)16(19)10-13-8-5-7-12-6-3-4-9-14(12)13;13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;2-1-3/h3-9,19H,10-11H2,1-2H3;1-7H,8H2,(H,13,14);1H2/b16-15+;;
InChIKeyOAFOGXWXHFBEBI-VRZXRVJBSA-N
XLogP7.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.48
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 135608790
1H-indole;2-naphthalen-1-ylacetic acid
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1-naphthalen-1-ylpentane-2,4-dione
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(E)-2-(naphthalen-1-ylmethyl)pent-2-enedioic acid
CID 129410754

Frequently Asked Questions

What is the IUPAC name of dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid?
The IUPAC name of dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid (CID 159935730) is dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid.
What is the SMILES notation for dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid?
The canonical SMILES for dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid is CC1(C)OC/C(=C(\O)Cc2cccc3ccccc23)C(=O)O1.ClCCl.O=C(O)Cc1cccc2ccccc12.
What is the InChIKey of dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid?
The InChIKey is OAFOGXWXHFBEBI-VRZXRVJBSA-N. The full InChI is InChI=1S/C18H18O4.C12H10O2.CH2Cl2/c1-18(2)21-11-15(17(20)22-18)16(19)10-13-8-5-7-12-6-3-4-9-14(12)13;13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;2-1-3/h3-9,19H,10-11H2,1-2H3;1-7H,8H2,(H,13,14);1H2/b16-15+;;.
What are the key properties of dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid?
dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid has a molecular weight of 569.48 g/mol, XLogP of 7.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;(5E)-5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxan-4-one;2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 159935730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).