2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide

C22H16ClNO5 — CID 98679351

IUPAC2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCC1=CC(=O)[C@H](C(=O)/C=C\c2cccc(NC(=O)c3ccccc3Cl)c2)C(=O)O1
InChIInChI=1S/C22H16ClNO5/c1-13-11-19(26)20(22(28)29-13)18(25)10-9-14-5-4-6-15(12-14)24-21(27)16-7-2-3-8-17(16)23/h2-12,20H,1H3,(H,24,27)/b10-9-/t20-/m0/s1
InChIKeyKAJDUDQVSRLDSF-QJRAZLAKSA-N
MW409.83 g/mol
LogP3.82
Rot. Bonds5

About 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 98679351) has the molecular formula C22H16ClNO5 and a molecular weight of 409.83 g/mol. Its IUPAC name is 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide
PubChem CID98679351
Molecular FormulaC22H16ClNO5
Molecular Weight409.83 g/mol
Exact Mass409.07
IUPAC Name2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCC1=CC(=O)[C@H](C(=O)/C=C\c2cccc(NC(=O)c3ccccc3Cl)c2)C(=O)O1
InChIInChI=1S/C22H16ClNO5/c1-13-11-19(26)20(22(28)29-13)18(25)10-9-14-5-4-6-15(12-14)24-21(27)16-7-2-3-8-17(16)23/h2-12,20H,1H3,(H,24,27)/b10-9-/t20-/m0/s1
InChIKeyKAJDUDQVSRLDSF-QJRAZLAKSA-N
XLogP3.82
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide (CID 98679351) is 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide is CC1=CC(=O)[C@H](C(=O)/C=C\c2cccc(NC(=O)c3ccccc3Cl)c2)C(=O)O1.
What is the InChIKey of 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide?
The InChIKey is KAJDUDQVSRLDSF-QJRAZLAKSA-N. The full InChI is InChI=1S/C22H16ClNO5/c1-13-11-19(26)20(22(28)29-13)18(25)10-9-14-5-4-6-15(12-14)24-21(27)16-7-2-3-8-17(16)23/h2-12,20H,1H3,(H,24,27)/b10-9-/t20-/m0/s1.
What are the key properties of 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 409.83 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(Z)-3-[(3S)-6-methyl-2,4-dioxopyran-3-yl]-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 98679351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).