2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C19H21NO4 — CID 98342126

IUPAC2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(O)c(C(=O)/C=C\N(C)C)cc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C19H21NO4/c1-11-17(22)15(16(21)8-9-20(2)3)10-14-12-6-4-5-7-13(12)19(23)24-18(11)14/h8-10,22H,4-7H2,1-3H3/b9-8-
InChIKeySNSAJBQOBGWGMW-HJWRWDBZSA-N
MW327.38 g/mol
LogP2.94
Rot. Bonds3

About 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 98342126) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID98342126
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(O)c(C(=O)/C=C\N(C)C)cc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C19H21NO4/c1-11-17(22)15(16(21)8-9-20(2)3)10-14-12-6-4-5-7-13(12)19(23)24-18(11)14/h8-10,22H,4-7H2,1-3H3/b9-8-
InChIKeySNSAJBQOBGWGMW-HJWRWDBZSA-N
XLogP2.94
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
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 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 98342126) is 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1c(O)c(C(=O)/C=C\N(C)C)cc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is SNSAJBQOBGWGMW-HJWRWDBZSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11-17(22)15(16(21)8-9-20(2)3)10-14-12-6-4-5-7-13(12)19(23)24-18(11)14/h8-10,22H,4-7H2,1-3H3/b9-8-.
What are the key properties of 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 327.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(dimethylamino)prop-2-enoyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 98342126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).