diphenanthridin-1-yl (Z)-but-2-enedioate

C30H18N2O4 — CID 175422022

IUPACdiphenanthridin-1-yl (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)Oc1cccc2ncc3ccccc3c12)Oc1cccc2ncc3ccccc3c12
InChIInChI=1S/C30H18N2O4/c33-27(35-25-13-5-11-23-29(25)21-9-3-1-7-19(21)17-31-23)15-16-28(34)36-26-14-6-12-24-30(26)22-10-4-2-8-20(22)18-32-24/h1-18H/b16-15-
InChIKeyCVDFWZGGCXAJGG-NXVVXOECSA-N
MW470.48 g/mol
LogP6.16
Rot. Bonds4

About diphenanthridin-1-yl (Z)-but-2-enedioate

diphenanthridin-1-yl (Z)-but-2-enedioate (PubChem CID 175422022) has the molecular formula C30H18N2O4 and a molecular weight of 470.48 g/mol. Its IUPAC name is diphenanthridin-1-yl (Z)-but-2-enedioate.

Molecular Properties

Compound Namediphenanthridin-1-yl (Z)-but-2-enedioate
PubChem CID175422022
Molecular FormulaC30H18N2O4
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Namediphenanthridin-1-yl (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)Oc1cccc2ncc3ccccc3c12)Oc1cccc2ncc3ccccc3c12
InChIInChI=1S/C30H18N2O4/c33-27(35-25-13-5-11-23-29(25)21-9-3-1-7-19(21)17-31-23)15-16-28(34)36-26-14-6-12-24-30(26)22-10-4-2-8-20(22)18-32-24/h1-18H/b16-15-
InChIKeyCVDFWZGGCXAJGG-NXVVXOECSA-N
XLogP6.16
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

phenanthridin-1-yl perchlorate
CID 88809375
2-phenanthridin-1-ylacetic acid
CID 141175956
phenanthridine-1-thiol
CID 135666738
(2-hydroxyphenanthridin-1-yl) acetate
CID 140732919
1,2-difluorophenanthridine
CID 175109006
1-bromophenanthridine;hydrate
CID 175162345
1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate
CID 91718772
naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16548697
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
phenanthridine
CID 9189
4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
CID 91718912
naphthalen-1-yl prop-2-enoate
CID 10192638

Frequently Asked Questions

What is the IUPAC name of diphenanthridin-1-yl (Z)-but-2-enedioate?
The IUPAC name of diphenanthridin-1-yl (Z)-but-2-enedioate (CID 175422022) is diphenanthridin-1-yl (Z)-but-2-enedioate.
What is the SMILES notation for diphenanthridin-1-yl (Z)-but-2-enedioate?
The canonical SMILES for diphenanthridin-1-yl (Z)-but-2-enedioate is O=C(/C=C\C(=O)Oc1cccc2ncc3ccccc3c12)Oc1cccc2ncc3ccccc3c12.
What is the InChIKey of diphenanthridin-1-yl (Z)-but-2-enedioate?
The InChIKey is CVDFWZGGCXAJGG-NXVVXOECSA-N. The full InChI is InChI=1S/C30H18N2O4/c33-27(35-25-13-5-11-23-29(25)21-9-3-1-7-19(21)17-31-23)15-16-28(34)36-26-14-6-12-24-30(26)22-10-4-2-8-20(22)18-32-24/h1-18H/b16-15-.
What are the key properties of diphenanthridin-1-yl (Z)-but-2-enedioate?
diphenanthridin-1-yl (Z)-but-2-enedioate has a molecular weight of 470.48 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenanthridin-1-yl (Z)-but-2-enedioate is sourced from PubChem (CID 175422022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).