tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate

C30H28O5 — CID 75253349

IUPACtert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate
SMILESCOc1ccc2c(Cc3ccc(C=CC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C30H28O5/c1-30(2,3)35-27(31)17-14-20-10-12-21(13-11-20)18-25-24-16-15-23(33-4)19-26(24)34-29(32)28(25)22-8-6-5-7-9-22/h5-17,19H,18H2,1-4H3
InChIKeyNCLVUJZUVLHFLT-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.41
Rot. Bonds6

About tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate (PubChem CID 75253349) has the molecular formula C30H28O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate
PubChem CID75253349
Molecular FormulaC30H28O5
Molecular Weight468.55 g/mol
Exact Mass468.19
IUPAC Nametert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate
SMILESCOc1ccc2c(Cc3ccc(C=CC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C30H28O5/c1-30(2,3)35-27(31)17-14-20-10-12-21(13-11-20)18-25-24-16-15-23(33-4)19-26(24)34-29(32)28(25)22-8-6-5-7-9-22/h5-17,19H,18H2,1-4H3
InChIKeyNCLVUJZUVLHFLT-UHFFFAOYSA-N
XLogP6.41
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate (CID 75253349) is tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate is COc1ccc2c(Cc3ccc(C=CC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c(=O)oc2c1.
What is the InChIKey of tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate?
The InChIKey is NCLVUJZUVLHFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O5/c1-30(2,3)35-27(31)17-14-20-10-12-21(13-11-20)18-25-24-16-15-23(33-4)19-26(24)34-29(32)28(25)22-8-6-5-7-9-22/h5-17,19H,18H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate?
tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 468.55 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 75253349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).