N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide

C20H25NO5 — CID 4904032

IUPACN-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
SMILESCc1c(OC(C)C(=O)NCCCO)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C20H25NO5/c1-12-17(25-13(2)19(23)21-10-5-11-22)9-8-15-14-6-3-4-7-16(14)20(24)26-18(12)15/h8-9,13,22H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeyJOXXSYRCYVIMOH-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.25
Rot. Bonds6

About N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide

N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide (PubChem CID 4904032) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
PubChem CID4904032
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC NameN-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
SMILESCc1c(OC(C)C(=O)NCCCO)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C20H25NO5/c1-12-17(25-13(2)19(23)21-10-5-11-22)9-8-15-14-6-3-4-7-16(14)20(24)26-18(12)15/h8-9,13,22H,3-7,10-11H2,1-2H3,(H,21,23)
InChIKeyJOXXSYRCYVIMOH-UHFFFAOYSA-N
XLogP2.25
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid
CID 3849548
(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
CID 11963701
(2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 7553919
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
N-[2-(2-hydroxyethyl)phenyl]-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171911013
N-cyclobutyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171385732
N-[(6-methoxy-3-pyridinyl)methyl]-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171915363
4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 171912792
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(oxan-4-yl)propanamide
CID 171386902
2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085288
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 171911455

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide?
The IUPAC name of N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide (CID 4904032) is N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide is Cc1c(OC(C)C(=O)NCCCO)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide?
The InChIKey is JOXXSYRCYVIMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-12-17(25-13(2)19(23)21-10-5-11-22)9-8-15-14-6-3-4-7-16(14)20(24)26-18(12)15/h8-9,13,22H,3-7,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide?
N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide has a molecular weight of 359.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide is sourced from PubChem (CID 4904032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).