(2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde

C33H40N2O3 — CID 89370993

IUPAC(2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde
SMILESCCN(CC)c1ccc(/C=C/C2=C/C(=C\C=O)C=C(/C=C/c3ccc(N(CC)CC)cc3OC)O2)c(C)c1
InChIInChI=1S/C33H40N2O3/c1-7-34(8-2)29-15-11-27(25(5)21-29)13-17-31-22-26(19-20-36)23-32(38-31)18-14-28-12-16-30(24-33(28)37-6)35(9-3)10-4/h11-24H,7-10H2,1-6H3/b17-13+,18-14+,26-19+
InChIKeyMMAABGDONPKRBB-MCNFSPQISA-N
MW512.69 g/mol
LogP7.35
Rot. Bonds12

About (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde

(2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde (PubChem CID 89370993) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde
PubChem CID89370993
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name(2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde
SMILESCCN(CC)c1ccc(/C=C/C2=C/C(=C\C=O)C=C(/C=C/c3ccc(N(CC)CC)cc3OC)O2)c(C)c1
InChIInChI=1S/C33H40N2O3/c1-7-34(8-2)29-15-11-27(25(5)21-29)13-17-31-22-26(19-20-36)23-32(38-31)18-14-28-12-16-30(24-33(28)37-6)35(9-3)10-4/h11-24H,7-10H2,1-6H3/b17-13+,18-14+,26-19+
InChIKeyMMAABGDONPKRBB-MCNFSPQISA-N
XLogP7.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde (CID 89370993) is (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde is CCN(CC)c1ccc(/C=C/C2=C/C(=C\C=O)C=C(/C=C/c3ccc(N(CC)CC)cc3OC)O2)c(C)c1.
What is the InChIKey of (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde?
The InChIKey is MMAABGDONPKRBB-MCNFSPQISA-N. The full InChI is InChI=1S/C33H40N2O3/c1-7-34(8-2)29-15-11-27(25(5)21-29)13-17-31-22-26(19-20-36)23-32(38-31)18-14-28-12-16-30(24-33(28)37-6)35(9-3)10-4/h11-24H,7-10H2,1-6H3/b17-13+,18-14+,26-19+.
What are the key properties of (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde?
(2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde has a molecular weight of 512.69 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(E)-2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-[(E)-2-[4-(diethylamino)-2-methylphenyl]ethenyl]pyran-4-ylidene]acetaldehyde is sourced from PubChem (CID 89370993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).