4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol

C44H43NO7 — CID 3084455

IUPAC4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol
SMILESO=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H16O6.C21H27NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-2,4-7,11-14,23H,3,8-10,15-18H2
InChIKeyWVPDEFZZHNQFFX-UHFFFAOYSA-N
MW697.83 g/mol
LogP8.58
Rot. Bonds10

About 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol (PubChem CID 3084455) has the molecular formula C44H43NO7 and a molecular weight of 697.83 g/mol. Its IUPAC name is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol.

Molecular Properties

Compound Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol
PubChem CID3084455
Molecular FormulaC44H43NO7
Molecular Weight697.83 g/mol
Exact Mass697.30
IUPAC Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol
SMILESO=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H16O6.C21H27NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-2,4-7,11-14,23H,3,8-10,15-18H2
InChIKeyWVPDEFZZHNQFFX-UHFFFAOYSA-N
XLogP8.58
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.83
LogP ≤ 58.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol?
The IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol (CID 3084455) is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol.
What is the SMILES notation for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol?
The canonical SMILES for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol is O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol?
The InChIKey is WVPDEFZZHNQFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.C21H27NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-2,4-7,11-14,23H,3,8-10,15-18H2.
What are the key properties of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol?
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol has a molecular weight of 697.83 g/mol, XLogP of 8.58, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1,1-diphenyl-4-piperidin-1-ylbutan-1-ol is sourced from PubChem (CID 3084455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).