(3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride

C30H32ClNO5 — CID 118734147

IUPAC(3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride
SMILESCl.O=C1/C(=C/c2ccc(OCCCN3CCOCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C30H31NO5.ClH/c32-30-25(19-23-7-9-26(10-8-23)34-16-4-13-31-14-17-33-18-15-31)22-36-29-20-27(11-12-28(29)30)35-21-24-5-2-1-3-6-24;/h1-3,5-12,19-20H,4,13-18,21-22H2;1H/b25-19+;
InChIKeyYFSIIKASDGECFM-LUINMZRLSA-N
MW522.04 g/mol
LogP5.45
Rot. Bonds9

About (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride

(3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride (PubChem CID 118734147) has the molecular formula C30H32ClNO5 and a molecular weight of 522.04 g/mol. Its IUPAC name is (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride.

Molecular Properties

Compound Name(3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride
PubChem CID118734147
Molecular FormulaC30H32ClNO5
Molecular Weight522.04 g/mol
Exact Mass521.20
IUPAC Name(3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride
SMILESCl.O=C1/C(=C/c2ccc(OCCCN3CCOCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C30H31NO5.ClH/c32-30-25(19-23-7-9-26(10-8-23)34-16-4-13-31-14-17-33-18-15-31)22-36-29-20-27(11-12-28(29)30)35-21-24-5-2-1-3-6-24;/h1-3,5-12,19-20H,4,13-18,21-22H2;1H/b25-19+;
InChIKeyYFSIIKASDGECFM-LUINMZRLSA-N
XLogP5.45
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.04
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mepixanox
CID 65687
7-Methoxy-2-morpholin-4-ylchromen-4-one
CID 11448366
7-Benzyloxy-2-(morpholin-4-yl)-chromen-4-one
CID 11522900
2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one
CID 135126189
6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 10072818
3-[12-(Benzylmethylamino)dodecyloxy]xanthen-9-one
CID 16066832
3-[7-(Benzylmethylamino)-heptyloxy]xanthen-9-one
CID 44421953
3-[8-(Benzylmethylamino)octyloxy]xanthen-9-one
CID 44421954
3-[9-(Benzylmethylamino)nonyloxy]xanthen-9-one
CID 44421955
3-[10-(Benzylmethylamino)decyloxy]xanthen-9-one
CID 44421959
3-[11-(Benzylmethylamino)undecyloxy]xanthen-9-one
CID 44421960
7-Benzoyloxy-2-(morpholin-4-yl)-chromen-4-one
CID 11508573

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride?
The IUPAC name of (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride (CID 118734147) is (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride.
What is the SMILES notation for (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride?
The canonical SMILES for (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride is Cl.O=C1/C(=C/c2ccc(OCCCN3CCOCC3)cc2)COc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride?
The InChIKey is YFSIIKASDGECFM-LUINMZRLSA-N. The full InChI is InChI=1S/C30H31NO5.ClH/c32-30-25(19-23-7-9-26(10-8-23)34-16-4-13-31-14-17-33-18-15-31)22-36-29-20-27(11-12-28(29)30)35-21-24-5-2-1-3-6-24;/h1-3,5-12,19-20H,4,13-18,21-22H2;1H/b25-19+;.
What are the key properties of (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride?
(3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride has a molecular weight of 522.04 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one;hydrochloride is sourced from PubChem (CID 118734147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).