methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one

C22H31NO3 — CID 142146890

IUPACmethane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one
SMILESC.C/C=C\O/C=C(\C)CNc1ccc2c(c1)C(=O)CC(OCCC)=C2C
InChIInChI=1S/C21H27NO3.CH4/c1-5-9-24-14-15(3)13-22-17-7-8-18-16(4)21(25-10-6-2)12-20(23)19(18)11-17;/h5,7-9,11,14,22H,6,10,12-13H2,1-4H3;1H4/b9-5-,15-14+;
InChIKeyJBKSLVVMDSKPRY-BNXOKPKRSA-N
MW357.49 g/mol
LogP5.93
Rot. Bonds8

About methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one

methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one (PubChem CID 142146890) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one.

Molecular Properties

Compound Namemethane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one
PubChem CID142146890
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Namemethane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one
SMILESC.C/C=C\O/C=C(\C)CNc1ccc2c(c1)C(=O)CC(OCCC)=C2C
InChIInChI=1S/C21H27NO3.CH4/c1-5-9-24-14-15(3)13-22-17-7-8-18-16(4)21(25-10-6-2)12-20(23)19(18)11-17;/h5,7-9,11,14,22H,6,10,12-13H2,1-4H3;1H4/b9-5-,15-14+;
InChIKeyJBKSLVVMDSKPRY-BNXOKPKRSA-N
XLogP5.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one?
The IUPAC name of methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one (CID 142146890) is methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one.
What is the SMILES notation for methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one?
The canonical SMILES for methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one is C.C/C=C\O/C=C(\C)CNc1ccc2c(c1)C(=O)CC(OCCC)=C2C.
What is the InChIKey of methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one?
The InChIKey is JBKSLVVMDSKPRY-BNXOKPKRSA-N. The full InChI is InChI=1S/C21H27NO3.CH4/c1-5-9-24-14-15(3)13-22-17-7-8-18-16(4)21(25-10-6-2)12-20(23)19(18)11-17;/h5,7-9,11,14,22H,6,10,12-13H2,1-4H3;1H4/b9-5-,15-14+;.
What are the key properties of methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one?
methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one has a molecular weight of 357.49 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methyl-7-[[(E)-2-methyl-3-[(Z)-prop-1-enoxy]prop-2-enyl]amino]-3-propoxy-2H-naphthalen-1-one is sourced from PubChem (CID 142146890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).