3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid

C26H28O11 — CID 70412899

IUPAC3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid
SMILESCOCOc1c(C(=O)O)c(C(=O)OCc2ccc(OC)c(OC)c2)cc2c(OC)c(OC)c(OC)cc12
InChIInChI=1S/C26H28O11/c1-30-13-37-22-16-11-20(33-4)24(35-6)23(34-5)15(16)10-17(21(22)25(27)28)26(29)36-12-14-7-8-18(31-2)19(9-14)32-3/h7-11H,12-13H2,1-6H3,(H,27,28)
InChIKeyNCESENSEKSAZKV-UHFFFAOYSA-N
MW516.50 g/mol
LogP3.92
Rot. Bonds12

About 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid

3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid (PubChem CID 70412899) has the molecular formula C26H28O11 and a molecular weight of 516.50 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid
PubChem CID70412899
Molecular FormulaC26H28O11
Molecular Weight516.50 g/mol
Exact Mass516.16
IUPAC Name3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid
SMILESCOCOc1c(C(=O)O)c(C(=O)OCc2ccc(OC)c(OC)c2)cc2c(OC)c(OC)c(OC)cc12
InChIInChI=1S/C26H28O11/c1-30-13-37-22-16-11-20(33-4)24(35-6)23(34-5)15(16)10-17(21(22)25(27)28)26(29)36-12-14-7-8-18(31-2)19(9-14)32-3/h7-11H,12-13H2,1-6H3,(H,27,28)
InChIKeyNCESENSEKSAZKV-UHFFFAOYSA-N
XLogP3.92
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid (CID 70412899) is 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid is COCOc1c(C(=O)O)c(C(=O)OCc2ccc(OC)c(OC)c2)cc2c(OC)c(OC)c(OC)cc12.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid?
The InChIKey is NCESENSEKSAZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O11/c1-30-13-37-22-16-11-20(33-4)24(35-6)23(34-5)15(16)10-17(21(22)25(27)28)26(29)36-12-14-7-8-18(31-2)19(9-14)32-3/h7-11H,12-13H2,1-6H3,(H,27,28).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid?
3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid has a molecular weight of 516.50 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid is sourced from PubChem (CID 70412899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).