(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal

C33H44N2O3 — CID 177410806

IUPAC(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal
SMILESCN(C)/C=C(\C=O)c1cc(C(C)(C)C)cc2c1Oc1c(/C(C=O)=C\N(C)C)cc(C(C)(C)C)cc1C2(C)C
InChIInChI=1S/C33H44N2O3/c1-31(2,3)23-13-25(21(19-36)17-34(9)10)29-27(15-23)33(7,8)28-16-24(32(4,5)6)14-26(30(28)38-29)22(20-37)18-35(11)12/h13-20H,1-12H3/b21-17-,22-18+
InChIKeyHPGWTKDXDZGTBI-QGFZOGOGSA-N
MW516.73 g/mol
LogP6.92
Rot. Bonds6

About (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal

(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal (PubChem CID 177410806) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal.

Molecular Properties

Compound Name(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal
PubChem CID177410806
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC Name(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal
SMILESCN(C)/C=C(\C=O)c1cc(C(C)(C)C)cc2c1Oc1c(/C(C=O)=C\N(C)C)cc(C(C)(C)C)cc1C2(C)C
InChIInChI=1S/C33H44N2O3/c1-31(2,3)23-13-25(21(19-36)17-34(9)10)29-27(15-23)33(7,8)28-16-24(32(4,5)6)14-26(30(28)38-29)22(20-37)18-35(11)12/h13-20H,1-12H3/b21-17-,22-18+
InChIKeyHPGWTKDXDZGTBI-QGFZOGOGSA-N
XLogP6.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal?
The IUPAC name of (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal (CID 177410806) is (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal.
What is the SMILES notation for (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal?
The canonical SMILES for (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal is CN(C)/C=C(\C=O)c1cc(C(C)(C)C)cc2c1Oc1c(/C(C=O)=C\N(C)C)cc(C(C)(C)C)cc1C2(C)C.
What is the InChIKey of (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal?
The InChIKey is HPGWTKDXDZGTBI-QGFZOGOGSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-31(2,3)23-13-25(21(19-36)17-34(9)10)29-27(15-23)33(7,8)28-16-24(32(4,5)6)14-26(30(28)38-29)22(20-37)18-35(11)12/h13-20H,1-12H3/b21-17-,22-18+.
What are the key properties of (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal?
(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal has a molecular weight of 516.73 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal is sourced from PubChem (CID 177410806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).