1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one

C18H15NO7 — CID 4815919

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H15NO7/c1-24-17-9-11(8-13(18(17)21)19(22)23)2-4-14(20)12-3-5-15-16(10-12)26-7-6-25-15/h2-5,8-10,21H,6-7H2,1H3
InChIKeyZKSJLUUTRUYRNY-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.98
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one (PubChem CID 4815919) has the molecular formula C18H15NO7 and a molecular weight of 357.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
PubChem CID4815919
Molecular FormulaC18H15NO7
Molecular Weight357.32 g/mol
Exact Mass357.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H15NO7/c1-24-17-9-11(8-13(18(17)21)19(22)23)2-4-14(20)12-3-5-15-16(10-12)26-7-6-25-15/h2-5,8-10,21H,6-7H2,1H3
InChIKeyZKSJLUUTRUYRNY-UHFFFAOYSA-N
XLogP2.98
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 8831965
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 73386196
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556653
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6081728
N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528838
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 8685327
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 52694942
2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474526

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one (CID 4815919) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one?
The InChIKey is ZKSJLUUTRUYRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7/c1-24-17-9-11(8-13(18(17)21)19(22)23)2-4-14(20)12-3-5-15-16(10-12)26-7-6-25-15/h2-5,8-10,21H,6-7H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one has a molecular weight of 357.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4815919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).