4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid

C17H19NO5 — CID 120552756

IUPAC4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid
SMILESCOCCC(NC(=O)c1ccc(C(=O)O)cc1)c1ccc(C)o1
InChIInChI=1S/C17H19NO5/c1-11-3-8-15(23-11)14(9-10-22-2)18-16(19)12-4-6-13(7-5-12)17(20)21/h3-8,14H,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyANXRXXYTHNMUDN-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.79
Rot. Bonds7

About 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid

4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid (PubChem CID 120552756) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid
PubChem CID120552756
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid
SMILESCOCCC(NC(=O)c1ccc(C(=O)O)cc1)c1ccc(C)o1
InChIInChI=1S/C17H19NO5/c1-11-3-8-15(23-11)14(9-10-22-2)18-16(19)12-4-6-13(7-5-12)17(20)21/h3-8,14H,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyANXRXXYTHNMUDN-UHFFFAOYSA-N
XLogP2.79
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid
CID 122004789
3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid
CID 119185523
2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120552765
1-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122009381
(9aS)-N-[(1S)-3-methoxy-1-(5-methylfuran-2-yl)propyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 124885044
5-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]sulfamoyl]furan-3-carboxylic acid
CID 154743279
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-hydroxy-N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]-2-phenylacetamide
CID 111562734
N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]-3-pyrazol-1-ylbenzamide
CID 71983216
(3-methoxy-1-phenylpropyl)carbamic acid
CID 67224649
[2-methoxy-1-(5-methylfuran-2-yl)ethyl]hydrazine
CID 105321671
2-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]amino]-1-piperidin-1-ylethanone
CID 75504575

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid (CID 120552756) is 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid is COCCC(NC(=O)c1ccc(C(=O)O)cc1)c1ccc(C)o1.
What is the InChIKey of 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid?
The InChIKey is ANXRXXYTHNMUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-11-3-8-15(23-11)14(9-10-22-2)18-16(19)12-4-6-13(7-5-12)17(20)21/h3-8,14H,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid?
4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid is sourced from PubChem (CID 120552756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).