(Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid

C18H10ClNO5 — CID 18877481

IUPAC(Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H10ClNO5/c19-13-7-11-12(8-14(13)20-15(21)5-6-16(22)23)18(25)10-4-2-1-3-9(10)17(11)24/h1-8H,(H,20,21)(H,22,23)/b6-5-
InChIKeyADEAMXNGYQYVOI-WAYWQWQTSA-N
MW355.73 g/mol
LogP2.69
Rot. Bonds3

About (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid

(Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 18877481) has the molecular formula C18H10ClNO5 and a molecular weight of 355.73 g/mol. Its IUPAC name is (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID18877481
Molecular FormulaC18H10ClNO5
Molecular Weight355.73 g/mol
Exact Mass355.02
IUPAC Name(Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H10ClNO5/c19-13-7-11-12(8-14(13)20-15(21)5-6-16(22)23)18(25)10-4-2-1-3-9(10)17(11)24/h1-8H,(H,20,21)(H,22,23)/b6-5-
InChIKeyADEAMXNGYQYVOI-WAYWQWQTSA-N
XLogP2.69
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.73
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
N-(3-chloro-9,10-dioxoanthracen-2-yl)furan-2-carboxamide
CID 4022142
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
5-phenyl-N-(2,4,5-trichlorophenyl)penta-2,4-dienamide
CID 4147233
(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid
CID 60942059
(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid
CID 18877490
4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 2732170
4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2895876
(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2278101
4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
4-oxo-4-(2-sulfoanilino)but-2-enoic acid
CID 54030607

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid (CID 18877481) is (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ADEAMXNGYQYVOI-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H10ClNO5/c19-13-7-11-12(8-14(13)20-15(21)5-6-16(22)23)18(25)10-4-2-1-3-9(10)17(11)24/h1-8H,(H,20,21)(H,22,23)/b6-5-.
What are the key properties of (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 355.73 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18877481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).