N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide

C34H27ClN2O6 — CID 4231187

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide
SMILESC=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C34H27ClN2O6/c1-2-14-36(34(40)27-9-5-7-23-6-3-4-8-26(23)27)19-32(38)37(17-22-10-12-30-31(15-22)43-21-42-30)18-24-20-41-29-13-11-25(35)16-28(29)33(24)39/h2-13,15-16,20H,1,14,17-19,21H2
InChIKeyIDHFTQNFFXFQGJ-UHFFFAOYSA-N
MW595.05 g/mol
LogP6.19
Rot. Bonds9

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide (PubChem CID 4231187) has the molecular formula C34H27ClN2O6 and a molecular weight of 595.05 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide
PubChem CID4231187
Molecular FormulaC34H27ClN2O6
Molecular Weight595.05 g/mol
Exact Mass594.16
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide
SMILESC=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C34H27ClN2O6/c1-2-14-36(34(40)27-9-5-7-23-6-3-4-8-26(23)27)19-32(38)37(17-22-10-12-30-31(15-22)43-21-42-30)18-24-20-41-29-13-11-25(35)16-28(29)33(24)39/h2-13,15-16,20H,1,14,17-19,21H2
InChIKeyIDHFTQNFFXFQGJ-UHFFFAOYSA-N
XLogP6.19
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.05
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide (CID 4231187) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)c1cccc2ccccc12.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide?
The InChIKey is IDHFTQNFFXFQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN2O6/c1-2-14-36(34(40)27-9-5-7-23-6-3-4-8-26(23)27)19-32(38)37(17-22-10-12-30-31(15-22)43-21-42-30)18-24-20-41-29-13-11-25(35)16-28(29)33(24)39/h2-13,15-16,20H,1,14,17-19,21H2.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide?
N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide has a molecular weight of 595.05 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylnaphthalene-1-carboxamide is sourced from PubChem (CID 4231187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).