7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione

C34H28N2O4 — CID 146335577

IUPAC7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione
SMILESCC(CCNC1=CC(=O)c2ccccc2C1=O)Cc1ccc2c(c1)C(=O)C(NCC#Cc1ccccc1)=CC2=O
InChIInChI=1S/C34H28N2O4/c1-22(15-17-36-29-20-31(37)25-11-5-6-12-27(25)33(29)39)18-24-13-14-26-28(19-24)34(40)30(21-32(26)38)35-16-7-10-23-8-3-2-4-9-23/h2-6,8-9,11-14,19-22,35-36H,15-18H2,1H3
InChIKeyFDRNXWVMKDJJKU-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.71
Rot. Bonds8

About 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione

7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione (PubChem CID 146335577) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione
PubChem CID146335577
Molecular FormulaC34H28N2O4
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Name7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione
SMILESCC(CCNC1=CC(=O)c2ccccc2C1=O)Cc1ccc2c(c1)C(=O)C(NCC#Cc1ccccc1)=CC2=O
InChIInChI=1S/C34H28N2O4/c1-22(15-17-36-29-20-31(37)25-11-5-6-12-27(25)33(29)39)18-24-13-14-26-28(19-24)34(40)30(21-32(26)38)35-16-7-10-23-8-3-2-4-9-23/h2-6,8-9,11-14,19-22,35-36H,15-18H2,1H3
InChIKeyFDRNXWVMKDJJKU-UHFFFAOYSA-N
XLogP4.71
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
CID 86035761
2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione
CID 124928576
2-(oct-3-ynylamino)naphthalene-1,4-dione
CID 146335419
2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
CID 86035639
2-(10-hydroxydecylamino)naphthalene-1,4-dione
CID 71295511
2-(ethylamino)-6-(4-methylpentyl)naphthalene-1,4-dione
CID 86035771
2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione
CID 146335409
2-(2-hydroxyethylamino)anthracene-1,4-dione
CID 174631926
(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
CID 98207655
3-ethyl-N-(3-phenylprop-2-ynyl)aniline
CID 62339172
2-bromo-3-[[(2E,6E)-8-[7-(1-hydroxyhex-4-yn-2-ylamino)-5,8-dioxonaphthalen-2-yl]-3,7-dimethylocta-2,6-dienyl]amino]naphthalene-1,4-dione
CID 146335591
N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340877

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione?
The IUPAC name of 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione (CID 146335577) is 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione.
What is the SMILES notation for 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione?
The canonical SMILES for 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione is CC(CCNC1=CC(=O)c2ccccc2C1=O)Cc1ccc2c(c1)C(=O)C(NCC#Cc1ccccc1)=CC2=O.
What is the InChIKey of 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione?
The InChIKey is FDRNXWVMKDJJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/c1-22(15-17-36-29-20-31(37)25-11-5-6-12-27(25)33(29)39)18-24-13-14-26-28(19-24)34(40)30(21-32(26)38)35-16-7-10-23-8-3-2-4-9-23/h2-6,8-9,11-14,19-22,35-36H,15-18H2,1H3.
What are the key properties of 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione?
7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione has a molecular weight of 528.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1,4-dioxonaphthalen-2-yl)amino]-2-methylbutyl]-2-(3-phenylprop-2-ynylamino)naphthalene-1,4-dione is sourced from PubChem (CID 146335577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).