(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate

C18H13BrO5 — CID 46845317

IUPAC(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate
SMILESCC(=O)Oc1c(Br)c(=O)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C18H13BrO5/c1-11(20)23-17-14-8-7-13(9-15(14)24-18(21)16(17)19)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyJVAFUIBRRAIDHU-UHFFFAOYSA-N
MW389.20 g/mol
LogP4.06
Rot. Bonds4

About (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate

(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate (PubChem CID 46845317) has the molecular formula C18H13BrO5 and a molecular weight of 389.20 g/mol. Its IUPAC name is (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate.

Molecular Properties

Compound Name(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate
PubChem CID46845317
Molecular FormulaC18H13BrO5
Molecular Weight389.20 g/mol
Exact Mass387.99
IUPAC Name(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate
SMILESCC(=O)Oc1c(Br)c(=O)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C18H13BrO5/c1-11(20)23-17-14-8-7-13(9-15(14)24-18(21)16(17)19)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyJVAFUIBRRAIDHU-UHFFFAOYSA-N
XLogP4.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
8-bromo-3-phenylmethoxybenzo[c]chromen-6-one
CID 164598270
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
CID 22402268
2-acetyloxy-5-phenylmethoxybenzoic acid
CID 71396804
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
3-bromo-4-methyl-7-phenacyloxychromen-2-one
CID 46197762
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-2-oxo-4-phenylmethoxychromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 56983014
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768
(4-acetyloxy-3-methoxy-2-methyl-6-phenylmethoxynaphthalen-1-yl) acetate
CID 19873071
(4-methoxy-2-oxo-7-phenylmethoxy-1H-quinolin-3-yl) acetate
CID 139716952

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate?
The IUPAC name of (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate (CID 46845317) is (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate.
What is the SMILES notation for (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate?
The canonical SMILES for (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate is CC(=O)Oc1c(Br)c(=O)oc2cc(OCc3ccccc3)ccc12.
What is the InChIKey of (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate?
The InChIKey is JVAFUIBRRAIDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO5/c1-11(20)23-17-14-8-7-13(9-15(14)24-18(21)16(17)19)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate?
(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate has a molecular weight of 389.20 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate is sourced from PubChem (CID 46845317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).