2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde

C23H21NO3 — CID 122548409

IUPAC2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1/C=C/C(=O)c1ccc2cc(NCCO)ccc2c1
InChIInChI=1S/C23H21NO3/c1-16-3-2-4-20(15-26)22(16)9-10-23(27)19-6-5-18-14-21(24-11-12-25)8-7-17(18)13-19/h2-10,13-15,24-25H,11-12H2,1H3/b10-9+
InChIKeyXZMIVKHTJDELSC-MDZDMXLPSA-N
MW359.43 g/mol
LogP4.26
Rot. Bonds7

About 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde

2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde (PubChem CID 122548409) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde
PubChem CID122548409
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1/C=C/C(=O)c1ccc2cc(NCCO)ccc2c1
InChIInChI=1S/C23H21NO3/c1-16-3-2-4-20(15-26)22(16)9-10-23(27)19-6-5-18-14-21(24-11-12-25)8-7-17(18)13-19/h2-10,13-15,24-25H,11-12H2,1H3/b10-9+
InChIKeyXZMIVKHTJDELSC-MDZDMXLPSA-N
XLogP4.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2-hydroxyethylamino)naphthalen-2-yl]ethanone
CID 71475376
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431
(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
CID 92909364
N-[(E)-2-(2-methylphenyl)ethenyl]naphthalene-2-carboxamide
CID 71501497
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 7947478
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
N-[3-[(E)-3-[2-(difluoromethoxy)naphthalen-1-yl]prop-2-enoyl]phenyl]acetamide
CID 8858867
N-[3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]phenyl]acetamide
CID 52643191
5-(2-hydroxyethylamino)-2-methylphenol;hydrochloride
CID 172550087
3-(2,6-dimethylphenyl)-1-(4-dodecylsulfanylphenyl)prop-2-en-1-one
CID 70379539

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde?
The IUPAC name of 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde (CID 122548409) is 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde.
What is the SMILES notation for 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde?
The canonical SMILES for 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde is Cc1cccc(C=O)c1/C=C/C(=O)c1ccc2cc(NCCO)ccc2c1.
What is the InChIKey of 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde?
The InChIKey is XZMIVKHTJDELSC-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H21NO3/c1-16-3-2-4-20(15-26)22(16)9-10-23(27)19-6-5-18-14-21(24-11-12-25)8-7-17(18)13-19/h2-10,13-15,24-25H,11-12H2,1H3/b10-9+.
What are the key properties of 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde?
2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde has a molecular weight of 359.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[6-(2-hydroxyethylamino)naphthalen-2-yl]-3-oxoprop-1-enyl]-3-methylbenzaldehyde is sourced from PubChem (CID 122548409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).