2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide

C19H14ClNO5 — CID 146171498

IUPAC2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cc(OC)c2c(c1)C(=O)c1cccc(OC)c1C2=O
InChIInChI=1S/C19H14ClNO5/c1-9(20)19(24)21-10-7-12-16(14(8-10)26-3)18(23)15-11(17(12)22)5-4-6-13(15)25-2/h4-8H,1H2,2-3H3,(H,21,24)
InChIKeyNWZBAUIMMUSKMS-UHFFFAOYSA-N
MW371.78 g/mol
LogP3.17
Rot. Bonds4

About 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide

2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide (PubChem CID 146171498) has the molecular formula C19H14ClNO5 and a molecular weight of 371.78 g/mol. Its IUPAC name is 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide
PubChem CID146171498
Molecular FormulaC19H14ClNO5
Molecular Weight371.78 g/mol
Exact Mass371.06
IUPAC Name2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cc(OC)c2c(c1)C(=O)c1cccc(OC)c1C2=O
InChIInChI=1S/C19H14ClNO5/c1-9(20)19(24)21-10-7-12-16(14(8-10)26-3)18(23)15-11(17(12)22)5-4-6-13(15)25-2/h4-8H,1H2,2-3H3,(H,21,24)
InChIKeyNWZBAUIMMUSKMS-UHFFFAOYSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide
CID 72944134
N-[4,5-bis(3-methoxypropoxy)-9,10-dioxoanthracen-2-yl]-2-chloroacetamide
CID 155514530
2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
CID 72944246
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
1,5-dimethoxyfluoren-9-one
CID 19594782
N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
CID 158910045
4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide
CID 57026988
2-chloro-N-(4-methoxyphenyl)prop-2-enamide
CID 29979
3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione
CID 155664851
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
5-methoxy-9,10-dioxoanthracene-2-carboxamide
CID 169240451

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide?
The IUPAC name of 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide (CID 146171498) is 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide.
What is the SMILES notation for 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide?
The canonical SMILES for 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide is C=C(Cl)C(=O)Nc1cc(OC)c2c(c1)C(=O)c1cccc(OC)c1C2=O.
What is the InChIKey of 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide?
The InChIKey is NWZBAUIMMUSKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO5/c1-9(20)19(24)21-10-7-12-16(14(8-10)26-3)18(23)15-11(17(12)22)5-4-6-13(15)25-2/h4-8H,1H2,2-3H3,(H,21,24).
What are the key properties of 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide?
2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide has a molecular weight of 371.78 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide is sourced from PubChem (CID 146171498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).