4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one

C27H27NO5 — CID 31429535

IUPAC4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc(C[C@H](NCc2cc(=O)oc3cc(OC)ccc23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-30-21-8-4-18(5-9-21)14-25(19-6-10-22(31-2)11-7-19)28-17-20-15-27(29)33-26-16-23(32-3)12-13-24(20)26/h4-13,15-16,25,28H,14,17H2,1-3H3/t25-/m0/s1
InChIKeyZYIHGLZFWPRXKQ-VWLOTQADSA-N
MW445.52 g/mol
LogP4.89
Rot. Bonds9

About 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one

4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one (PubChem CID 31429535) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
PubChem CID31429535
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc(C[C@H](NCc2cc(=O)oc3cc(OC)ccc23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-30-21-8-4-18(5-9-21)14-25(19-6-10-22(31-2)11-7-19)28-17-20-15-27(29)33-26-16-23(32-3)12-13-24(20)26/h4-13,15-16,25,28H,14,17H2,1-3H3/t25-/m0/s1
InChIKeyZYIHGLZFWPRXKQ-VWLOTQADSA-N
XLogP4.89
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 8919735
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368836
4-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368842
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
CID 9265675
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 7699613

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one (CID 31429535) is 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one is COc1ccc(C[C@H](NCc2cc(=O)oc3cc(OC)ccc23)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one?
The InChIKey is ZYIHGLZFWPRXKQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27NO5/c1-30-21-8-4-18(5-9-21)14-25(19-6-10-22(31-2)11-7-19)28-17-20-15-27(29)33-26-16-23(32-3)12-13-24(20)26/h4-13,15-16,25,28H,14,17H2,1-3H3/t25-/m0/s1.
What are the key properties of 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one?
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one has a molecular weight of 445.52 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 31429535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).