3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

C21H16ClNO6 — CID 2902849

IUPAC3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C21H16ClNO6/c1-27-20-9-4-13(12-21(20)28-2)18(24)8-5-15-6-10-19(29-15)14-3-7-16(22)17(11-14)23(25)26/h3-12H,1-2H3
InChIKeyDPACTRSFIXNUGW-UHFFFAOYSA-N
MW413.81 g/mol
LogP5.42
Rot. Bonds7

About 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 2902849) has the molecular formula C21H16ClNO6 and a molecular weight of 413.81 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID2902849
Molecular FormulaC21H16ClNO6
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC Name3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C21H16ClNO6/c1-27-20-9-4-13(12-21(20)28-2)18(24)8-5-15-6-10-19(29-15)14-3-7-16(22)17(11-14)23(25)26/h3-12H,1-2H3
InChIKeyDPACTRSFIXNUGW-UHFFFAOYSA-N
XLogP5.42
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.81
LogP ≤ 55.42
H-Bond Donors ≤ 50
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

(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 2914905
2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
CID 16959797
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
prop-2-enyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675687
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561043

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 2902849) is 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC.
What is the InChIKey of 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DPACTRSFIXNUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO6/c1-27-20-9-4-13(12-21(20)28-2)18(24)8-5-15-6-10-19(29-15)14-3-7-16(22)17(11-14)23(25)26/h3-12H,1-2H3.
What are the key properties of 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 413.81 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2902849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).