N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide

C27H23NO5 — CID 4909608

IUPACN-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H23NO5/c1-27(2,3)18-11-8-16(9-12-18)25(30)28-26-23(17-10-13-21-22(14-17)32-15-31-21)24(29)19-6-4-5-7-20(19)33-26/h4-14H,15H2,1-3H3,(H,28,30)
InChIKeyNMQFFFWXMMWFPO-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.74
Rot. Bonds3

About N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide

N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide (PubChem CID 4909608) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide
PubChem CID4909608
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H23NO5/c1-27(2,3)18-11-8-16(9-12-18)25(30)28-26-23(17-10-13-21-22(14-17)32-15-31-21)24(29)19-6-4-5-7-20(19)33-26/h4-14H,15H2,1-3H3,(H,28,30)
InChIKeyNMQFFFWXMMWFPO-UHFFFAOYSA-N
XLogP5.74
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide
CID 4896449
N-[3-(4-bromophenyl)-4-oxochromen-2-yl]benzamide
CID 4900984
N-[3-(3-chlorophenyl)-4-oxochromen-2-yl]benzamide
CID 4910374
N-[3-(3,4-dichlorophenyl)-4-oxochromen-2-yl]-3,4-dimethoxybenzamide
CID 4905865
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
N-[3-(1,3-benzodioxol-5-yl)-1-methyl-4-oxoquinolin-2-yl]-3-methoxybenzamide
CID 16957144
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
N-[3-(3,4-dichlorophenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide
CID 4975081
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
CID 3236920
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 72710547

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide (CID 4909608) is N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide?
The InChIKey is NMQFFFWXMMWFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-27(2,3)18-11-8-16(9-12-18)25(30)28-26-23(17-10-13-21-22(14-17)32-15-31-21)24(29)19-6-4-5-7-20(19)33-26/h4-14H,15H2,1-3H3,(H,28,30).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide?
N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide has a molecular weight of 441.48 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 4909608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).