6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid

C19H21NO5 — CID 167752625

IUPAC6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(C(=O)NCC3(CO)CCOCC3)ccc2c1
InChIInChI=1S/C19H21NO5/c21-12-19(5-7-25-8-6-19)11-20-17(22)15-3-1-14-10-16(18(23)24)4-2-13(14)9-15/h1-4,9-10,21H,5-8,11-12H2,(H,20,22)(H,23,24)
InChIKeyPTNOSGOURBKUED-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.06
Rot. Bonds5

About 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid

6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid (PubChem CID 167752625) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
PubChem CID167752625
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(C(=O)NCC3(CO)CCOCC3)ccc2c1
InChIInChI=1S/C19H21NO5/c21-12-19(5-7-25-8-6-19)11-20-17(22)15-3-1-14-10-16(18(23)24)4-2-13(14)9-15/h1-4,9-10,21H,5-8,11-12H2,(H,20,22)(H,23,24)
InChIKeyPTNOSGOURBKUED-UHFFFAOYSA-N
XLogP2.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
CID 166289686
3-bromo-4-chloro-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]benzamide
CID 110631720
6-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]naphthalene-2-carboxamide
CID 115283360
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 110416759
4-(4-hydroxy-3-methoxyphenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]benzamide
CID 119069786
4-(1,1-dioxothiazinan-2-yl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]benzamide
CID 110310247
6-(propylcarbamoyl)naphthalene-2-carboxylic acid
CID 139642234
4-(cyclopropylsulfamoyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]benzamide
CID 70769591
3-hydroxy-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-iodobenzamide
CID 113434894
N-[4-(hydroxymethyl)oxan-4-yl]naphthalene-2-carboxamide
CID 103954237
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 80716453
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide
CID 119061316

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid (CID 167752625) is 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(C(=O)NCC3(CO)CCOCC3)ccc2c1.
What is the InChIKey of 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid?
The InChIKey is PTNOSGOURBKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c21-12-19(5-7-25-8-6-19)11-20-17(22)15-3-1-14-10-16(18(23)24)4-2-13(14)9-15/h1-4,9-10,21H,5-8,11-12H2,(H,20,22)(H,23,24).
What are the key properties of 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid?
6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 167752625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).