N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide

C27H19NO7 — CID 58550677

IUPACN-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C27H19NO7/c1-14(29)28-16-12-10-15(11-13-16)21(22-24(30)17-6-2-4-8-19(17)34-26(22)32)23-25(31)18-7-3-5-9-20(18)35-27(23)33/h2-13,21,30-31H,1H3,(H,28,29)
InChIKeyRRFMEMBFUWPILY-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.45
Rot. Bonds4

About N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide

N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide (PubChem CID 58550677) has the molecular formula C27H19NO7 and a molecular weight of 469.45 g/mol. Its IUPAC name is N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
PubChem CID58550677
Molecular FormulaC27H19NO7
Molecular Weight469.45 g/mol
Exact Mass469.12
IUPAC NameN-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C27H19NO7/c1-14(29)28-16-12-10-15(11-13-16)21(22-24(30)17-6-2-4-8-19(17)34-26(22)32)23-25(31)18-7-3-5-9-20(18)35-27(23)33/h2-13,21,30-31H,1H3,(H,28,29)
InChIKeyRRFMEMBFUWPILY-UHFFFAOYSA-N
XLogP4.45
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

({3-[1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester
CID 54689025
3,3'-(4-(Dimethylamino)benzylidene)bis(4-hydroxycoumarin)
CID 54690695
tert-butyl N-[2-({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}carbamoyl)ethyl]carbamate
CID 54679207
2-oxo-N-[4-(propan-2-yl)phenyl]-2H-chromene-3-carboxamide
CID 724176
tert-butyl N-[(1S)-1-({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}carbamoyl)ethyl]carbamate
CID 54689027
tert-butyl N-[2-({3-[cyclopropyl(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]phenyl}carbamoyl)ethyl]carbamate
CID 54689031
5-Oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid
CID 2812801
N-[4-(acetylamino)phenyl]-3-(2-oxo-2H-chromen-3-yl)benzamide
CID 2021610
3,3'-((4-nitrophenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54676522
2-[2-[(6-Oxobenzo[c]chromen-2-yl)carbamoyl]phenyl]benzoic acid
CID 278718
Phenprocoumon Boc-GlyNH deriv.
CID 54690923
trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 130428273

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide (CID 58550677) is N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide is CC(=O)Nc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide?
The InChIKey is RRFMEMBFUWPILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO7/c1-14(29)28-16-12-10-15(11-13-16)21(22-24(30)17-6-2-4-8-19(17)34-26(22)32)23-25(31)18-7-3-5-9-20(18)35-27(23)33/h2-13,21,30-31H,1H3,(H,28,29).
What are the key properties of N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide?
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide has a molecular weight of 469.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 58550677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).