1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene

C31H34N2O8S2 — CID 154998237

IUPAC1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene
SMILESCOc1ccc(N(c2cc(CCC(=O)OC(C)(C)C)c(N(c3ccc(OC)cc3)S(=O)O)c3ccccc23)S(=O)O)cc1
InChIInChI=1S/C31H34N2O8S2/c1-31(2,3)41-29(34)19-10-21-20-28(32(42(35)36)22-11-15-24(39-4)16-12-22)26-8-6-7-9-27(26)30(21)33(43(37)38)23-13-17-25(40-5)18-14-23/h6-9,11-18,20H,10,19H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyALTUEWJUIMAAOI-UHFFFAOYSA-N
MW626.75 g/mol
LogP6.68
Rot. Bonds11

About 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene

1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene (PubChem CID 154998237) has the molecular formula C31H34N2O8S2 and a molecular weight of 626.75 g/mol. Its IUPAC name is 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene.

Molecular Properties

Compound Name1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene
PubChem CID154998237
Molecular FormulaC31H34N2O8S2
Molecular Weight626.75 g/mol
Exact Mass626.18
IUPAC Name1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene
SMILESCOc1ccc(N(c2cc(CCC(=O)OC(C)(C)C)c(N(c3ccc(OC)cc3)S(=O)O)c3ccccc23)S(=O)O)cc1
InChIInChI=1S/C31H34N2O8S2/c1-31(2,3)41-29(34)19-10-21-20-28(32(42(35)36)22-11-15-24(39-4)16-12-22)26-8-6-7-9-27(26)30(21)33(43(37)38)23-13-17-25(40-5)18-14-23/h6-9,11-18,20H,10,19H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyALTUEWJUIMAAOI-UHFFFAOYSA-N
XLogP6.68
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene?
The IUPAC name of 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene (CID 154998237) is 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene.
What is the SMILES notation for 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene?
The canonical SMILES for 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene is COc1ccc(N(c2cc(CCC(=O)OC(C)(C)C)c(N(c3ccc(OC)cc3)S(=O)O)c3ccccc23)S(=O)O)cc1.
What is the InChIKey of 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene?
The InChIKey is ALTUEWJUIMAAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8S2/c1-31(2,3)41-29(34)19-10-21-20-28(32(42(35)36)22-11-15-24(39-4)16-12-22)26-8-6-7-9-27(26)30(21)33(43(37)38)23-13-17-25(40-5)18-14-23/h6-9,11-18,20H,10,19H2,1-5H3,(H,35,36)(H,37,38).
What are the key properties of 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene?
1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene has a molecular weight of 626.75 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene is sourced from PubChem (CID 154998237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).