(E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid

C18H14ClNO7 — CID 170872237

IUPAC(E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H14ClNO7/c19-14-5-12-8-25-10-27-18(12)13(6-14)9-26-16-3-2-15(20(23)24)7-11(16)1-4-17(21)22/h1-7H,8-10H2,(H,21,22)/b4-1+
InChIKeyDOJQOXQWWYNOKE-DAFODLJHSA-N
MW391.76 g/mol
LogP3.79
Rot. Bonds6

About (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid

(E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid (PubChem CID 170872237) has the molecular formula C18H14ClNO7 and a molecular weight of 391.76 g/mol. Its IUPAC name is (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid
PubChem CID170872237
Molecular FormulaC18H14ClNO7
Molecular Weight391.76 g/mol
Exact Mass391.05
IUPAC Name(E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H14ClNO7/c19-14-5-12-8-25-10-27-18(12)13(6-14)9-26-16-3-2-15(20(23)24)7-11(16)1-4-17(21)22/h1-7H,8-10H2,(H,21,22)/b4-1+
InChIKeyDOJQOXQWWYNOKE-DAFODLJHSA-N
XLogP3.79
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91225936
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 43473099
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2481834
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
(E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 60873645
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde
CID 7611233
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid (CID 170872237) is (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid?
The InChIKey is DOJQOXQWWYNOKE-DAFODLJHSA-N. The full InChI is InChI=1S/C18H14ClNO7/c19-14-5-12-8-25-10-27-18(12)13(6-14)9-26-16-3-2-15(20(23)24)7-11(16)1-4-17(21)22/h1-7H,8-10H2,(H,21,22)/b4-1+.
What are the key properties of (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid?
(E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid has a molecular weight of 391.76 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 170872237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).