[4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate

C30H36N2O7 — CID 53257516

IUPAC[4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
SMILESCOc1cc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c(C)c1OCCCN(C)C
InChIInChI=1S/C30H36N2O7/c1-18(2)9-10-21-15-22(11-12-25(21)38-20(4)33)29(34)31-24-16-23-17-26(36-7)28(37-14-8-13-32(5)6)19(3)27(23)39-30(24)35/h9,11-12,15-17H,8,10,13-14H2,1-7H3,(H,31,34)
InChIKeyCNWRBESNMYPGNX-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.13
Rot. Bonds11

About [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate

[4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate (PubChem CID 53257516) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate.

Molecular Properties

Compound Name[4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
PubChem CID53257516
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name[4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
SMILESCOc1cc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c(C)c1OCCCN(C)C
InChIInChI=1S/C30H36N2O7/c1-18(2)9-10-21-15-22(11-12-25(21)38-20(4)33)29(34)31-24-16-23-17-26(36-7)28(37-14-8-13-32(5)6)19(3)27(23)39-30(24)35/h9,11-12,15-17H,8,10,13-14H2,1-7H3,(H,31,34)
InChIKeyCNWRBESNMYPGNX-UHFFFAOYSA-N
XLogP5.13
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The IUPAC name of [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate (CID 53257516) is [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate.
What is the SMILES notation for [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The canonical SMILES for [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate is COc1cc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c(C)c1OCCCN(C)C.
What is the InChIKey of [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The InChIKey is CNWRBESNMYPGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-18(2)9-10-21-15-22(11-12-25(21)38-20(4)33)29(34)31-24-16-23-17-26(36-7)28(37-14-8-13-32(5)6)19(3)27(23)39-30(24)35/h9,11-12,15-17H,8,10,13-14H2,1-7H3,(H,31,34).
What are the key properties of [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
[4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate has a molecular weight of 536.63 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate is sourced from PubChem (CID 53257516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).