7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione

C26H23ClN4O7 — CID 135639913

IUPAC7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione
SMILESCOc1ccc(C2C3=C(CC(C)C4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3ncnn32)cc1O
InChIInChI=1S/C26H23ClN4O7/c1-11-7-13-18(21(31-25(30-13)28-10-29-31)12-5-6-15(35-2)14(32)8-12)23(33)26(11)24(34)19-16(36-3)9-17(37-4)20(27)22(19)38-26/h5-6,8-11,21,32H,7H2,1-4H3,(H,28,29,30)
InChIKeyNZUYYKABWAYVTD-UHFFFAOYSA-N
MW538.94 g/mol
LogP3.55
Rot. Bonds4

About 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione

7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione (PubChem CID 135639913) has the molecular formula C26H23ClN4O7 and a molecular weight of 538.94 g/mol. Its IUPAC name is 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione.

Molecular Properties

Compound Name7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione
PubChem CID135639913
Molecular FormulaC26H23ClN4O7
Molecular Weight538.94 g/mol
Exact Mass538.13
IUPAC Name7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione
SMILESCOc1ccc(C2C3=C(CC(C)C4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3ncnn32)cc1O
InChIInChI=1S/C26H23ClN4O7/c1-11-7-13-18(21(31-25(30-13)28-10-29-31)12-5-6-15(35-2)14(32)8-12)23(33)26(11)24(34)19-16(36-3)9-17(37-4)20(27)22(19)38-26/h5-6,8-11,21,32H,7H2,1-4H3,(H,28,29,30)
InChIKeyNZUYYKABWAYVTD-UHFFFAOYSA-N
XLogP3.55
TPSA134.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione?
The IUPAC name of 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione (CID 135639913) is 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione.
What is the SMILES notation for 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione?
The canonical SMILES for 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione is COc1ccc(C2C3=C(CC(C)C4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3ncnn32)cc1O.
What is the InChIKey of 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione?
The InChIKey is NZUYYKABWAYVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O7/c1-11-7-13-18(21(31-25(30-13)28-10-29-31)12-5-6-15(35-2)14(32)8-12)23(33)26(11)24(34)19-16(36-3)9-17(37-4)20(27)22(19)38-26/h5-6,8-11,21,32H,7H2,1-4H3,(H,28,29,30).
What are the key properties of 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione?
7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione has a molecular weight of 538.94 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione is sourced from PubChem (CID 135639913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).