ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate

C24H23ClO6 — CID 19022302

IUPACethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(OCOC)c2c(Cc3ccc(Cl)cc3)cccc12
InChIInChI=1S/C24H23ClO6/c1-4-30-24(27)22(26)19-13-20(29-3)23(31-14-28-2)21-16(6-5-7-18(19)21)12-15-8-10-17(25)11-9-15/h5-11,13H,4,12,14H2,1-3H3
InChIKeyQSUQHXNMIWXKKV-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.82
Rot. Bonds9

About ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate

ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate (PubChem CID 19022302) has the molecular formula C24H23ClO6 and a molecular weight of 442.90 g/mol. Its IUPAC name is ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate
PubChem CID19022302
Molecular FormulaC24H23ClO6
Molecular Weight442.90 g/mol
Exact Mass442.12
IUPAC Nameethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(OCOC)c2c(Cc3ccc(Cl)cc3)cccc12
InChIInChI=1S/C24H23ClO6/c1-4-30-24(27)22(26)19-13-20(29-3)23(31-14-28-2)21-16(6-5-7-18(19)21)12-15-8-10-17(25)11-9-15/h5-11,13H,4,12,14H2,1-3H3
InChIKeyQSUQHXNMIWXKKV-UHFFFAOYSA-N
XLogP4.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate (CID 19022302) is ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(OC)c(OCOC)c2c(Cc3ccc(Cl)cc3)cccc12.
What is the InChIKey of ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate?
The InChIKey is QSUQHXNMIWXKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO6/c1-4-30-24(27)22(26)19-13-20(29-3)23(31-14-28-2)21-16(6-5-7-18(19)21)12-15-8-10-17(25)11-9-15/h5-11,13H,4,12,14H2,1-3H3.
What are the key properties of ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate?
ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate has a molecular weight of 442.90 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate is sourced from PubChem (CID 19022302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).