4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol

C37H39NO7 — CID 71558543

IUPAC4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
SMILESCC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C23H16O6.C14H23NO/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;1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h1-10,24-25H,11H2,(H,26,27)(H,28,29);6-9,11,14,16H,5,10H2,1-4H3/t;11-,14+/m.0/s1
InChIKeyRXIZMECLPNDKQQ-TVWRRXGSSA-N
MW609.72 g/mol
LogP7.47
Rot. Bonds9

About 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol (PubChem CID 71558543) has the molecular formula C37H39NO7 and a molecular weight of 609.72 g/mol. Its IUPAC name is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol.

Molecular Properties

Compound Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
PubChem CID71558543
Molecular FormulaC37H39NO7
Molecular Weight609.72 g/mol
Exact Mass609.27
IUPAC Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
SMILESCC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C23H16O6.C14H23NO/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;1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h1-10,24-25H,11H2,(H,26,27)(H,28,29);6-9,11,14,16H,5,10H2,1-4H3/t;11-,14+/m.0/s1
InChIKeyRXIZMECLPNDKQQ-TVWRRXGSSA-N
XLogP7.47
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;methane
CID 159304421
3-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289
(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 51042275
(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrate
CID 90279936
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one
CID 69422292
bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)
CID 139194967
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;oxalic acid
CID 69083270
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;pyridine-3-carboxylic acid
CID 66680084
3-[1-[[5-(dimethylamino)-3-(3-hydroxyphenyl)-2,4-dimethylpentyl]-methylamino]-2-methylpentan-3-yl]phenol
CID 123630245
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-(methylamino)-1-phenylpropan-1-ol
CID 68984061
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 68984156
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid
CID 68631677

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol?
The IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol (CID 71558543) is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol.
What is the SMILES notation for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol?
The canonical SMILES for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol is CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.
What is the InChIKey of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol?
The InChIKey is RXIZMECLPNDKQQ-TVWRRXGSSA-N. The full InChI is InChI=1S/C23H16O6.C14H23NO/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;1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h1-10,24-25H,11H2,(H,26,27)(H,28,29);6-9,11,14,16H,5,10H2,1-4H3/t;11-,14+/m.0/s1.
What are the key properties of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol?
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol has a molecular weight of 609.72 g/mol, XLogP of 7.47, 9 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;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol is sourced from PubChem (CID 71558543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).