methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate

C26H25NO4 — CID 59314222

IUPACmethyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate
SMILESC=CCOc1c(C)cccc1C(=O)NC1(C(=O)OC)Cc2cccc3cccc(c23)C1
InChIInChI=1S/C26H25NO4/c1-4-14-31-23-17(2)8-5-13-21(23)24(28)27-26(25(29)30-3)15-19-11-6-9-18-10-7-12-20(16-26)22(18)19/h4-13H,1,14-16H2,2-3H3,(H,27,28)
InChIKeyDHXVSALPLJOPNF-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.15
Rot. Bonds6

About methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate

methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate (PubChem CID 59314222) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate
PubChem CID59314222
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namemethyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate
SMILESC=CCOc1c(C)cccc1C(=O)NC1(C(=O)OC)Cc2cccc3cccc(c23)C1
InChIInChI=1S/C26H25NO4/c1-4-14-31-23-17(2)8-5-13-21(23)24(28)27-26(25(29)30-3)15-19-11-6-9-18-10-7-12-20(16-26)22(18)19/h4-13H,1,14-16H2,2-3H3,(H,27,28)
InChIKeyDHXVSALPLJOPNF-UHFFFAOYSA-N
XLogP4.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate?
The IUPAC name of methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate (CID 59314222) is methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate.
What is the SMILES notation for methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate?
The canonical SMILES for methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate is C=CCOc1c(C)cccc1C(=O)NC1(C(=O)OC)Cc2cccc3cccc(c23)C1.
What is the InChIKey of methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate?
The InChIKey is DHXVSALPLJOPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-4-14-31-23-17(2)8-5-13-21(23)24(28)27-26(25(29)30-3)15-19-11-6-9-18-10-7-12-20(16-26)22(18)19/h4-13H,1,14-16H2,2-3H3,(H,27,28).
What are the key properties of methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate?
methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate is sourced from PubChem (CID 59314222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).