4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid

C27H24O6 — CID 19770634

IUPAC4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid
SMILESCCc1ccc2c(Cc3cc(O)c(C(=O)O)c4cc(CC)ccc34)cc(O)c(C(=O)O)c2c1
InChIInChI=1S/C27H24O6/c1-3-14-5-7-18-16(12-22(28)24(26(30)31)20(18)9-14)11-17-13-23(29)25(27(32)33)21-10-15(4-2)6-8-19(17)21/h5-10,12-13,28-29H,3-4,11H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyIXWRNDRQBXZMOI-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.52
Rot. Bonds6

About 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid

4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid (PubChem CID 19770634) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid
PubChem CID19770634
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid
SMILESCCc1ccc2c(Cc3cc(O)c(C(=O)O)c4cc(CC)ccc34)cc(O)c(C(=O)O)c2c1
InChIInChI=1S/C27H24O6/c1-3-14-5-7-18-16(12-22(28)24(26(30)31)20(18)9-14)11-17-13-23(29)25(27(32)33)21-10-15(4-2)6-8-19(17)21/h5-10,12-13,28-29H,3-4,11H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyIXWRNDRQBXZMOI-UHFFFAOYSA-N
XLogP5.52
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid?
The IUPAC name of 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid (CID 19770634) is 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid?
The canonical SMILES for 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid is CCc1ccc2c(Cc3cc(O)c(C(=O)O)c4cc(CC)ccc34)cc(O)c(C(=O)O)c2c1.
What is the InChIKey of 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid?
The InChIKey is IXWRNDRQBXZMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c1-3-14-5-7-18-16(12-22(28)24(26(30)31)20(18)9-14)11-17-13-23(29)25(27(32)33)21-10-15(4-2)6-8-19(17)21/h5-10,12-13,28-29H,3-4,11H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid?
4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 19770634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).